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/ATG5_miR9-4f43530a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_miR9-4f43530a/inputs/seq.fa: 1 curr_seq: _AGGAAGAGUAAAACCAGAAAUUCAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGAAGAGUAAAACCAGAAAUUCAUG 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ATG5_miR9-4f43530a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_miR9-4f43530a/inputs/seq.fa: 1 curr_seq: _AGGAAGAGUAAAACCAGAAAUUCAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGAAGAGUAAAACCAGAAAUUCAUG 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ATG5_miR9-4f43530a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_miR9-4f43530a/inputs/seq.fa: 1 curr_seq: _AGGAAGAGUAAAACCAGAAAUUCAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGAAGAGUAAAACCAGAAAUUCAUG 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ATG5_miR9-4f43530a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_miR9-4f43530a/inputs/seq.fa: 1 curr_seq: _AGGAAGAGUAAAACCAGAAAUUCAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGAAGAGUAAAACCAGAAAUUCAUG 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ATG5_miR9-4f43530a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_miR9-4f43530a/inputs/seq.fa: 1 curr_seq: _AGGAAGAGUAAAACCAGAAAUUCAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGAAGAGUAAAACCAGAAAUUCAUG 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ATG5_miR9-4f43530a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_miR9-4f43530a/inputs/seq.fa: 1 curr_seq: _AGGAAGAGUAAAACCAGAAAUUCAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGAAGAGUAAAACCAGAAAUUCAUG 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ATG5_miR9-4f43530a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_miR9-4f43530a/inputs/seq.fa: 1 curr_seq: _AGGAAGAGUAAAACCAGAAAUUCAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGAAGAGUAAAACCAGAAAUUCAUG 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ATG5_miR9-4f43530a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_miR9-4f43530a/inputs/seq.fa: 1 curr_seq: _AGGAAGAGUAAAACCAGAAAUUCAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGAAGAGUAAAACCAGAAAUUCAUG 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ATG5_miR9-4f43530a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_miR9-4f43530a/inputs/seq.fa: 1 curr_seq: _AGGAAGAGUAAAACCAGAAAUUCAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGAAGAGUAAAACCAGAAAUUCAUG 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ATG5_miR9-4f43530a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_miR9-4f43530a/inputs/seq.fa: 1 curr_seq: _AGGAAGAGUAAAACCAGAAAUUCAUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGAAGAGUAAAACCAGAAAUUCAUG 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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: -96.875027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.875027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875027 (E_RNA) where: Base-Base interactions energy: -0.231 where: short stacking energy: -0.231 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -96.875027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.875027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875027 (E_RNA) where: Base-Base interactions energy: -0.231 where: short stacking energy: -0.231 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 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: 1 Temperature: 1.000000 Total energy: -96.875027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.875027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875027 (E_RNA) where: Base-Base interactions energy: -0.231 where: short stacking energy: -0.231 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -96.875027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.875027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875027 (E_RNA) where: Base-Base interactions energy: -0.231 where: short stacking energy: -0.231 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -96.875027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.875027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875027 (E_RNA) where: Base-Base interactions energy: -0.231 where: short stacking energy: -0.231 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -96.875027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.875027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875027 (E_RNA) where: Base-Base interactions energy: -0.231 where: short stacking energy: -0.231 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -96.875027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.875027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875027 (E_RNA) where: Base-Base interactions energy: -0.231 where: short stacking energy: -0.231 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -96.875027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.875027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875027 (E_RNA) where: Base-Base interactions energy: -0.231 where: short stacking energy: -0.231 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -96.875027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.875027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875027 (E_RNA) where: Base-Base interactions energy: -0.231 where: short stacking energy: -0.231 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -96.875027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.875027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875027 (E_RNA) where: Base-Base interactions energy: -0.231 where: short stacking energy: -0.231 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -158.996358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.996358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.996358 (E_RNA) where: Base-Base interactions energy: -72.224 where: short stacking energy: -69.721 Base-Backbone interact. energy: -0.029 local terms energy: -86.743584 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -150.657670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.657670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.657670 (E_RNA) where: Base-Base interactions energy: -71.370 where: short stacking energy: -49.519 Base-Backbone interact. energy: -0.398 local terms energy: -78.890146 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -7.844 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -142.043041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.043041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.043041 (E_RNA) where: Base-Base interactions energy: -61.730 where: short stacking energy: -61.474 Base-Backbone interact. energy: -0.034 local terms energy: -80.279257 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -18.513 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -138.299676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.299676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.299676 (E_RNA) where: Base-Base interactions energy: -62.790 where: short stacking energy: -50.551 Base-Backbone interact. energy: -0.113 local terms energy: -75.396440 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -11.515 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -122.033379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.033379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.033379 (E_RNA) where: Base-Base interactions energy: -60.072 where: short stacking energy: -37.132 Base-Backbone interact. energy: -0.146 local terms energy: -61.815458 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -124.748365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.748365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.748365 (E_RNA) where: Base-Base interactions energy: -55.049 where: short stacking energy: -34.635 Base-Backbone interact. energy: -0.058 local terms energy: -69.641390 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -5.913 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -114.587689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.587689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.587689 (E_RNA) where: Base-Base interactions energy: -41.919 where: short stacking energy: -41.775 Base-Backbone interact. energy: -0.901 local terms energy: -71.768020 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -96.290030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.290030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.290030 (E_RNA) where: Base-Base interactions energy: -32.177 where: short stacking energy: -30.134 Base-Backbone interact. energy: -0.149 local terms energy: -63.964101 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -3.315 tors. eta vs tors. theta energy: -3.038 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -96.186338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.186338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.186338 (E_RNA) where: Base-Base interactions energy: -0.231 where: short stacking energy: -0.231 Base-Backbone interact. energy: -0.000 local terms energy: -95.955611 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -6.395 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -96.186338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.186338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.186338 (E_RNA) where: Base-Base interactions energy: -0.231 where: short stacking energy: -0.231 Base-Backbone interact. energy: -0.000 local terms energy: -95.955611 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -6.395 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -179.575636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.575636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.575636 (E_RNA) where: Base-Base interactions energy: -86.871 where: short stacking energy: -66.173 Base-Backbone interact. energy: -0.043 local terms energy: -92.662577 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -173.228950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.228950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.228950 (E_RNA) where: Base-Base interactions energy: -91.735 where: short stacking energy: -58.652 Base-Backbone interact. energy: -0.188 local terms energy: -81.305920 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -13.533 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -171.561013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.561013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.561013 (E_RNA) where: Base-Base interactions energy: -94.082 where: short stacking energy: -55.053 Base-Backbone interact. energy: -0.044 local terms energy: -77.435276 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -8.916 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -163.835056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.835056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.835056 (E_RNA) where: Base-Base interactions energy: -98.750 where: short stacking energy: -47.882 Base-Backbone interact. energy: 0.139 local terms energy: -65.223428 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -8.629 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -153.771948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.771948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.771948 (E_RNA) where: Base-Base interactions energy: -73.910 where: short stacking energy: -43.612 Base-Backbone interact. energy: -0.156 local terms energy: -79.706710 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -12.178 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -123.213056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.213056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.213056 (E_RNA) where: Base-Base interactions energy: -53.151 where: short stacking energy: -40.960 Base-Backbone interact. energy: -0.170 local terms energy: -69.891971 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -4.371 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -97.051883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.051883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.051883 (E_RNA) where: Base-Base interactions energy: -38.991 where: short stacking energy: -26.104 Base-Backbone interact. energy: -0.178 local terms energy: -57.882897 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -3.595 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -103.313597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.313597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.313597 (E_RNA) where: Base-Base interactions energy: -43.081 where: short stacking energy: -27.853 Base-Backbone interact. energy: -1.207 local terms energy: -59.025511 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -11.964 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -89.760989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.760989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.760989 (E_RNA) where: Base-Base interactions energy: -27.744 where: short stacking energy: -23.455 Base-Backbone interact. energy: -0.243 local terms energy: -61.773494 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -0.853 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -85.178257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.178257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.178257 (E_RNA) where: Base-Base interactions energy: -30.636 where: short stacking energy: -30.636 Base-Backbone interact. energy: -0.057 local terms energy: -54.484842 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -188.964206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.964206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.964206 (E_RNA) where: Base-Base interactions energy: -106.639 where: short stacking energy: -79.595 Base-Backbone interact. energy: -0.108 local terms energy: -82.216528 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -18.596 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -185.469188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.469188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.469188 (E_RNA) where: Base-Base interactions energy: -105.002 where: short stacking energy: -60.778 Base-Backbone interact. energy: -0.516 local terms energy: -79.951396 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -3.523 tors. eta vs tors. theta energy: -17.328 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -197.842469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.842469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.842469 (E_RNA) where: Base-Base interactions energy: -129.032 where: short stacking energy: -53.331 Base-Backbone interact. energy: -0.561 local terms energy: -68.249667 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -147.134649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.134649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.134649 (E_RNA) where: Base-Base interactions energy: -77.851 where: short stacking energy: -63.975 Base-Backbone interact. energy: 0.265 local terms energy: -69.548407 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -10.402 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -166.753410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.753410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.753410 (E_RNA) where: Base-Base interactions energy: -99.709 where: short stacking energy: -43.929 Base-Backbone interact. energy: -0.350 local terms energy: -66.694197 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -106.384866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.384866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.384866 (E_RNA) where: Base-Base interactions energy: -40.993 where: short stacking energy: -40.993 Base-Backbone interact. energy: 1.414 local terms energy: -66.806313 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -6.134 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -103.446573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.446573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.446573 (E_RNA) where: Base-Base interactions energy: -49.019 where: short stacking energy: -30.332 Base-Backbone interact. energy: -0.204 local terms energy: -54.224454 where: bonds (distance) C4'-P energy: -11.703 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -2.219 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -102.531832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.531832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.531832 (E_RNA) where: Base-Base interactions energy: -39.777 where: short stacking energy: -32.588 Base-Backbone interact. energy: 0.824 local terms energy: -63.579324 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -11.957 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -116.162631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.162631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.162631 (E_RNA) where: Base-Base interactions energy: -48.802 where: short stacking energy: -42.629 Base-Backbone interact. energy: -0.125 local terms energy: -67.234912 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -86.780617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.780617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.780617 (E_RNA) where: Base-Base interactions energy: -39.791 where: short stacking energy: -31.587 Base-Backbone interact. energy: -0.174 local terms energy: -46.816063 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -1.416 tors. eta vs tors. theta energy: 0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -196.570629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.570629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.570629 (E_RNA) where: Base-Base interactions energy: -101.191 where: short stacking energy: -80.028 Base-Backbone interact. energy: -0.086 local terms energy: -95.293119 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -20.486 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -225.437185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.437185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.437185 (E_RNA) where: Base-Base interactions energy: -149.782 where: short stacking energy: -58.635 Base-Backbone interact. energy: 0.292 local terms energy: -75.947201 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -16.947 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -184.371219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.371219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.371219 (E_RNA) where: Base-Base interactions energy: -107.569 where: short stacking energy: -48.797 Base-Backbone interact. energy: -0.045 local terms energy: -76.757166 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -14.887 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: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -189.901890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.901890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.901890 (E_RNA) where: Base-Base interactions energy: -124.564 where: short stacking energy: -62.510 Base-Backbone interact. energy: 5.243 local terms energy: -70.581134 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -10.160 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: 5 Temperature: 1.100000 Total energy: -145.588656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.588656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.588656 (E_RNA) where: Base-Base interactions energy: -69.902 where: short stacking energy: -54.300 Base-Backbone interact. energy: 1.192 local terms energy: -76.877986 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -10.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -132.905653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.905653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.905653 (E_RNA) where: Base-Base interactions energy: -56.117 where: short stacking energy: -34.252 Base-Backbone interact. energy: -0.475 local terms energy: -76.313995 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -9.903 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -125.226708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.226708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.226708 (E_RNA) where: Base-Base interactions energy: -64.358 where: short stacking energy: -38.449 Base-Backbone interact. energy: -1.631 local terms energy: -59.238396 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -107.490655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.490655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.490655 (E_RNA) where: Base-Base interactions energy: -51.641 where: short stacking energy: -41.077 Base-Backbone interact. energy: 0.383 local terms energy: -56.232645 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -0.230 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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -94.174019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.174019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.174019 (E_RNA) where: Base-Base interactions energy: -36.243 where: short stacking energy: -21.664 Base-Backbone interact. energy: -0.309 local terms energy: -57.622284 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -84.090151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.090151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.090151 (E_RNA) where: Base-Base interactions energy: -22.746 where: short stacking energy: -22.746 Base-Backbone interact. energy: -0.482 local terms energy: -60.861795 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -241.239525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.239525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.239525 (E_RNA) where: Base-Base interactions energy: -152.180 where: short stacking energy: -67.296 Base-Backbone interact. energy: 0.560 local terms energy: -89.619255 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -19.473 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -205.026790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.026790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.026790 (E_RNA) where: Base-Base interactions energy: -122.252 where: short stacking energy: -62.797 Base-Backbone interact. energy: -0.198 local terms energy: -82.577311 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -16.175 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: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -233.253308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.253308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.253308 (E_RNA) where: Base-Base interactions energy: -148.152 where: short stacking energy: -68.385 Base-Backbone interact. energy: -0.322 local terms energy: -84.779175 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -21.797 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -181.134837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.134837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.134837 (E_RNA) where: Base-Base interactions energy: -111.090 where: short stacking energy: -50.882 Base-Backbone interact. energy: -0.182 local terms energy: -69.862481 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -14.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -113.613255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.613255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.613255 (E_RNA) where: Base-Base interactions energy: -52.400 where: short stacking energy: -30.270 Base-Backbone interact. energy: -0.253 local terms energy: -60.960176 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -112.925603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.925603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.925603 (E_RNA) where: Base-Base interactions energy: -38.102 where: short stacking energy: -33.633 Base-Backbone interact. energy: -1.078 local terms energy: -73.745347 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -10.919 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: 6 Temperature: 1.200000 Total energy: -91.501910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.501910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.501910 (E_RNA) where: Base-Base interactions energy: -47.239 where: short stacking energy: -45.106 Base-Backbone interact. energy: -0.291 local terms energy: -43.972097 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -8.321 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -3.153 tors. eta vs tors. theta energy: -5.465 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: 6 Temperature: 1.250000 Total energy: -104.524356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.524356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.524356 (E_RNA) where: Base-Base interactions energy: -38.136 where: short stacking energy: -32.018 Base-Backbone interact. energy: -1.044 local terms energy: -65.344842 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -8.232 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -94.036268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.036268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.036268 (E_RNA) where: Base-Base interactions energy: -31.970 where: short stacking energy: -25.150 Base-Backbone interact. energy: 1.890 local terms energy: -63.955727 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: 0.449 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -95.973509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.973509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.973509 (E_RNA) where: Base-Base interactions energy: -36.868 where: short stacking energy: -24.229 Base-Backbone interact. energy: -0.162 local terms energy: -58.943395 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -7.275 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -265.598943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.598943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.598943 (E_RNA) where: Base-Base interactions energy: -183.208 where: short stacking energy: -66.588 Base-Backbone interact. energy: -2.627 local terms energy: -79.764053 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -235.579493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.579493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.579493 (E_RNA) where: Base-Base interactions energy: -147.729 where: short stacking energy: -72.635 Base-Backbone interact. energy: -0.240 local terms energy: -87.610060 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -193.087057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.087057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.087057 (E_RNA) where: Base-Base interactions energy: -114.853 where: short stacking energy: -60.263 Base-Backbone interact. energy: -0.004 local terms energy: -78.229658 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -150.769757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.769757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.769757 (E_RNA) where: Base-Base interactions energy: -77.596 where: short stacking energy: -51.091 Base-Backbone interact. energy: -0.008 local terms energy: -73.166483 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -129.799650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.799650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.799650 (E_RNA) where: Base-Base interactions energy: -56.126 where: short stacking energy: -46.882 Base-Backbone interact. energy: -0.322 local terms energy: -73.351361 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -9.053 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -101.877615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.877615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.877615 (E_RNA) where: Base-Base interactions energy: -38.466 where: short stacking energy: -20.173 Base-Backbone interact. energy: -1.078 local terms energy: -62.333844 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -12.199 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: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -102.028316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.028316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.028316 (E_RNA) where: Base-Base interactions energy: -46.202 where: short stacking energy: -35.153 Base-Backbone interact. energy: 0.559 local terms energy: -56.385770 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -0.864 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: 7 Temperature: 1.250000 Total energy: -95.090447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.090447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.090447 (E_RNA) where: Base-Base interactions energy: -36.172 where: short stacking energy: -32.456 Base-Backbone interact. energy: 0.057 local terms energy: -58.975240 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -86.939187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.939187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.939187 (E_RNA) where: Base-Base interactions energy: -47.077 where: short stacking energy: -31.883 Base-Backbone interact. energy: 3.082 local terms energy: -42.944613 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -5.064 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -95.867098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.867098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.867098 (E_RNA) where: Base-Base interactions energy: -35.841 where: short stacking energy: -30.378 Base-Backbone interact. energy: -0.042 local terms energy: -59.984101 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -7.145 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -263.033363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.033363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.033363 (E_RNA) where: Base-Base interactions energy: -179.131 where: short stacking energy: -64.542 Base-Backbone interact. energy: -1.771 local terms energy: -82.130541 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -12.984 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: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -234.023418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.023418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.023418 (E_RNA) where: Base-Base interactions energy: -149.214 where: short stacking energy: -72.528 Base-Backbone interact. energy: -1.017 local terms energy: -83.792531 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -198.827738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.827738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.827738 (E_RNA) where: Base-Base interactions energy: -105.313 where: short stacking energy: -65.333 Base-Backbone interact. energy: 0.393 local terms energy: -93.907831 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -141.598831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.598831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.598831 (E_RNA) where: Base-Base interactions energy: -80.578 where: short stacking energy: -45.756 Base-Backbone interact. energy: -0.070 local terms energy: -60.951271 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -10.079 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -11.074 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -133.284938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.284938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.284938 (E_RNA) where: Base-Base interactions energy: -49.207 where: short stacking energy: -44.070 Base-Backbone interact. energy: -0.177 local terms energy: -83.900408 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -9.580 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: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -111.284352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.284352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.284352 (E_RNA) where: Base-Base interactions energy: -52.363 where: short stacking energy: -40.905 Base-Backbone interact. energy: -0.190 local terms energy: -58.732020 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -95.331924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.331924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.331924 (E_RNA) where: Base-Base interactions energy: -34.270 where: short stacking energy: -27.058 Base-Backbone interact. energy: -0.765 local terms energy: -60.296468 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -103.193327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.193327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.193327 (E_RNA) where: Base-Base interactions energy: -33.902 where: short stacking energy: -21.779 Base-Backbone interact. energy: -0.297 local terms energy: -68.994284 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -8.840 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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -83.723812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.723812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.723812 (E_RNA) where: Base-Base interactions energy: -29.619 where: short stacking energy: -20.585 Base-Backbone interact. energy: 2.538 local terms energy: -56.642974 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: 3.006 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: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -84.569201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.569201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.569201 (E_RNA) where: Base-Base interactions energy: -38.776 where: short stacking energy: -34.572 Base-Backbone interact. energy: 1.684 local terms energy: -47.477084 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -1.341 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -247.742569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.742569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.742569 (E_RNA) where: Base-Base interactions energy: -173.503 where: short stacking energy: -67.864 Base-Backbone interact. energy: -0.928 local terms energy: -73.311349 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -207.761788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.761788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.761788 (E_RNA) where: Base-Base interactions energy: -123.254 where: short stacking energy: -70.235 Base-Backbone interact. energy: -0.048 local terms energy: -84.459416 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -226.333446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.333446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.333446 (E_RNA) where: Base-Base interactions energy: -137.830 where: short stacking energy: -75.787 Base-Backbone interact. energy: -0.014 local terms energy: -88.489483 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -18.267 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: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -160.968614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.968614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.968614 (E_RNA) where: Base-Base interactions energy: -81.535 where: short stacking energy: -51.655 Base-Backbone interact. energy: -0.174 local terms energy: -79.259954 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -9.875 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: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -118.613327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.613327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.613327 (E_RNA) where: Base-Base interactions energy: -49.711 where: short stacking energy: -36.100 Base-Backbone interact. energy: -0.172 local terms energy: -68.730003 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -11.348 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: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -110.658252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.658252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.658252 (E_RNA) where: Base-Base interactions energy: -37.779 where: short stacking energy: -32.646 Base-Backbone interact. energy: -1.096 local terms energy: -71.783760 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -126.769864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.769864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.769864 (E_RNA) where: Base-Base interactions energy: -70.371 where: short stacking energy: -39.792 Base-Backbone interact. energy: -0.223 local terms energy: -56.176096 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -3.554 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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -121.875698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.875698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.875698 (E_RNA) where: Base-Base interactions energy: -57.744 where: short stacking energy: -34.483 Base-Backbone interact. energy: -0.328 local terms energy: -63.803619 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -10.573 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -85.789710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.789710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.789710 (E_RNA) where: Base-Base interactions energy: -26.520 where: short stacking energy: -21.867 Base-Backbone interact. energy: -0.244 local terms energy: -59.025013 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -4.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -87.864088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.864088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.864088 (E_RNA) where: Base-Base interactions energy: -31.221 where: short stacking energy: -20.413 Base-Backbone interact. energy: -0.871 local terms energy: -55.772101 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -6.025 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -248.367982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.367982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.367982 (E_RNA) where: Base-Base interactions energy: -159.193 where: short stacking energy: -58.001 Base-Backbone interact. energy: -0.890 local terms energy: -88.284334 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -14.410 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -206.671153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.671153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.671153 (E_RNA) where: Base-Base interactions energy: -117.611 where: short stacking energy: -65.868 Base-Backbone interact. energy: -0.006 local terms energy: -89.053223 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -210.063159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.063159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.063159 (E_RNA) where: Base-Base interactions energy: -137.624 where: short stacking energy: -68.459 Base-Backbone interact. energy: -0.170 local terms energy: -72.269730 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -10.380 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -152.188447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.188447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.188447 (E_RNA) where: Base-Base interactions energy: -84.165 where: short stacking energy: -51.475 Base-Backbone interact. energy: -0.073 local terms energy: -67.950826 where: bonds (distance) C4'-P energy: -11.219 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -14.780 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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -124.750868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.750868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.750868 (E_RNA) where: Base-Base interactions energy: -57.124 where: short stacking energy: -49.009 Base-Backbone interact. energy: 0.276 local terms energy: -67.902795 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -99.369808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.369808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.369808 (E_RNA) where: Base-Base interactions energy: -28.615 where: short stacking energy: -28.615 Base-Backbone interact. energy: 0.331 local terms energy: -71.086274 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -115.518674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.518674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.518674 (E_RNA) where: Base-Base interactions energy: -57.980 where: short stacking energy: -29.214 Base-Backbone interact. energy: -1.222 local terms energy: -56.317242 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: 1.090 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: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -129.352282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.352282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.352282 (E_RNA) where: Base-Base interactions energy: -73.564 where: short stacking energy: -36.155 Base-Backbone interact. energy: -0.406 local terms energy: -55.382653 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -7.367 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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -87.855772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.855772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.855772 (E_RNA) where: Base-Base interactions energy: -33.606 where: short stacking energy: -28.940 Base-Backbone interact. energy: -0.785 local terms energy: -53.464070 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -4.201 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: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -81.474274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.474274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.474274 (E_RNA) where: Base-Base interactions energy: -21.396 where: short stacking energy: -15.809 Base-Backbone interact. energy: -0.529 local terms energy: -59.549319 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -1.099 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -245.655545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.655545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.655545 (E_RNA) where: Base-Base interactions energy: -166.561 where: short stacking energy: -59.931 Base-Backbone interact. energy: -0.259 local terms energy: -78.835508 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -15.323 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: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -216.099259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.099259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.099259 (E_RNA) where: Base-Base interactions energy: -133.272 where: short stacking energy: -66.817 Base-Backbone interact. energy: -0.350 local terms energy: -82.477417 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -15.399 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: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -197.388313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.388313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.388313 (E_RNA) where: Base-Base interactions energy: -107.945 where: short stacking energy: -53.575 Base-Backbone interact. energy: -0.674 local terms energy: -88.770127 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -16.979 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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -128.552327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.552327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.552327 (E_RNA) where: Base-Base interactions energy: -54.660 where: short stacking energy: -46.194 Base-Backbone interact. energy: -0.156 local terms energy: -73.736934 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -6.069 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: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -111.717469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.717469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.717469 (E_RNA) where: Base-Base interactions energy: -47.358 where: short stacking energy: -22.194 Base-Backbone interact. energy: -0.915 local terms energy: -63.444800 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -130.114874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.114874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.114874 (E_RNA) where: Base-Base interactions energy: -67.865 where: short stacking energy: -31.071 Base-Backbone interact. energy: -0.452 local terms energy: -61.797730 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -8.046 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: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -111.534680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.534680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.534680 (E_RNA) where: Base-Base interactions energy: -41.792 where: short stacking energy: -36.912 Base-Backbone interact. energy: -0.247 local terms energy: -69.495766 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -9.240 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: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -93.790367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.790367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.790367 (E_RNA) where: Base-Base interactions energy: -38.581 where: short stacking energy: -29.381 Base-Backbone interact. energy: -2.226 local terms energy: -52.983894 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -2.702 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -103.750676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.750676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.750676 (E_RNA) where: Base-Base interactions energy: -56.131 where: short stacking energy: -24.351 Base-Backbone interact. energy: 0.075 local terms energy: -47.694528 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: 2.368 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: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -89.572073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.572073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.572073 (E_RNA) where: Base-Base interactions energy: -37.666 where: short stacking energy: -29.096 Base-Backbone interact. energy: -0.185 local terms energy: -51.720420 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: 0.411 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: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -244.482563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.482563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.482563 (E_RNA) where: Base-Base interactions energy: -163.960 where: short stacking energy: -62.463 Base-Backbone interact. energy: -0.573 local terms energy: -79.949237 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -16.740 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: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -234.252163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.252163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.252163 (E_RNA) where: Base-Base interactions energy: -156.391 where: short stacking energy: -65.597 Base-Backbone interact. energy: -0.524 local terms energy: -77.337899 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -15.686 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -215.398020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.398020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.398020 (E_RNA) where: Base-Base interactions energy: -123.977 where: short stacking energy: -71.629 Base-Backbone interact. energy: -0.164 local terms energy: -91.256203 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -24.135 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: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -119.067829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.067829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.067829 (E_RNA) where: Base-Base interactions energy: -48.557 where: short stacking energy: -41.838 Base-Backbone interact. energy: -0.575 local terms energy: -69.936363 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -8.780 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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -142.604523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.604523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.604523 (E_RNA) where: Base-Base interactions energy: -78.606 where: short stacking energy: -44.313 Base-Backbone interact. energy: -0.318 local terms energy: -63.680669 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -117.623243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.623243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.623243 (E_RNA) where: Base-Base interactions energy: -63.770 where: short stacking energy: -37.737 Base-Backbone interact. energy: 2.037 local terms energy: -55.890265 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -1.527 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: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -97.604886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.604886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.604886 (E_RNA) where: Base-Base interactions energy: -41.930 where: short stacking energy: -22.798 Base-Backbone interact. energy: -0.407 local terms energy: -55.267799 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: 3.743 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: 12 Temperature: 1.250000 Total energy: -93.288755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.288755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.288755 (E_RNA) where: Base-Base interactions energy: -38.448 where: short stacking energy: -25.944 Base-Backbone interact. energy: -0.230 local terms energy: -54.610176 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: 0.272 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: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -99.547889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.547889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.547889 (E_RNA) where: Base-Base interactions energy: -41.864 where: short stacking energy: -35.814 Base-Backbone interact. energy: -0.259 local terms energy: -57.424223 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: 1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -88.701825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.701825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.701825 (E_RNA) where: Base-Base interactions energy: -26.033 where: short stacking energy: -24.510 Base-Backbone interact. energy: -0.085 local terms energy: -62.583416 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -243.771232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.771232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.771232 (E_RNA) where: Base-Base interactions energy: -166.860 where: short stacking energy: -54.451 Base-Backbone interact. energy: -0.430 local terms energy: -76.480905 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -206.891497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.891497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.891497 (E_RNA) where: Base-Base interactions energy: -114.842 where: short stacking energy: -71.771 Base-Backbone interact. energy: -0.101 local terms energy: -91.949244 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -20.820 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: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -221.076457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.076457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.076457 (E_RNA) where: Base-Base interactions energy: -139.296 where: short stacking energy: -60.374 Base-Backbone interact. energy: -0.962 local terms energy: -80.818508 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -16.810 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: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -138.239577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.239577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.239577 (E_RNA) where: Base-Base interactions energy: -67.477 where: short stacking energy: -40.218 Base-Backbone interact. energy: -0.251 local terms energy: -70.511482 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -6.680 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: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -162.555516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.555516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.555516 (E_RNA) where: Base-Base interactions energy: -85.400 where: short stacking energy: -55.228 Base-Backbone interact. energy: 0.038 local terms energy: -77.193184 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -16.605 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: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -156.289265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.289265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.289265 (E_RNA) where: Base-Base interactions energy: -84.461 where: short stacking energy: -49.904 Base-Backbone interact. energy: -1.131 local terms energy: -70.697351 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -13.026 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: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -99.135678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.135678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.135678 (E_RNA) where: Base-Base interactions energy: -36.245 where: short stacking energy: -35.036 Base-Backbone interact. energy: -0.227 local terms energy: -62.663970 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -10.996 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -8.837 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: 13 Temperature: 1.250000 Total energy: -110.888689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.888689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.888689 (E_RNA) where: Base-Base interactions energy: -46.121 where: short stacking energy: -46.121 Base-Backbone interact. energy: -0.128 local terms energy: -64.639500 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -2.460 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -88.412153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.412153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.412153 (E_RNA) where: Base-Base interactions energy: -32.673 where: short stacking energy: -30.536 Base-Backbone interact. energy: -1.990 local terms energy: -53.748530 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -3.901 tors. eta vs tors. theta energy: -2.731 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: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -112.486206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.486206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.486206 (E_RNA) where: Base-Base interactions energy: -66.355 where: short stacking energy: -39.077 Base-Backbone interact. energy: -0.235 local terms energy: -45.896118 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -5.390 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -7.346 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: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -252.437103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.437103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.437103 (E_RNA) where: Base-Base interactions energy: -169.662 where: short stacking energy: -62.225 Base-Backbone interact. energy: -1.644 local terms energy: -81.130602 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -19.036 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -209.329122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.329122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.329122 (E_RNA) where: Base-Base interactions energy: -121.545 where: short stacking energy: -67.038 Base-Backbone interact. energy: -0.186 local terms energy: -87.598907 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -222.802772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.802772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.802772 (E_RNA) where: Base-Base interactions energy: -132.660 where: short stacking energy: -70.462 Base-Backbone interact. energy: -0.242 local terms energy: -89.900764 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -21.178 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -142.489805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.489805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.489805 (E_RNA) where: Base-Base interactions energy: -73.058 where: short stacking energy: -53.191 Base-Backbone interact. energy: -0.088 local terms energy: -69.343511 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -162.837977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.837977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.837977 (E_RNA) where: Base-Base interactions energy: -87.081 where: short stacking energy: -40.482 Base-Backbone interact. energy: 0.279 local terms energy: -76.035578 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -153.537271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.537271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.537271 (E_RNA) where: Base-Base interactions energy: -78.472 where: short stacking energy: -43.293 Base-Backbone interact. energy: 0.256 local terms energy: -75.321651 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -5.942 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: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -106.606948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.606948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.606948 (E_RNA) where: Base-Base interactions energy: -42.901 where: short stacking energy: -36.394 Base-Backbone interact. energy: -0.007 local terms energy: -63.698244 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -100.200775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.200775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.200775 (E_RNA) where: Base-Base interactions energy: -47.931 where: short stacking energy: -45.529 Base-Backbone interact. energy: 1.005 local terms energy: -53.275035 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -4.256 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: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -92.884159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.884159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.884159 (E_RNA) where: Base-Base interactions energy: -37.020 where: short stacking energy: -23.830 Base-Backbone interact. energy: -0.658 local terms energy: -55.205925 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -8.606 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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -82.205861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.205861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.205861 (E_RNA) where: Base-Base interactions energy: -32.845 where: short stacking energy: -27.374 Base-Backbone interact. energy: -0.707 local terms energy: -48.653520 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: 2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -246.798925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.798925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.798925 (E_RNA) where: Base-Base interactions energy: -161.450 where: short stacking energy: -71.634 Base-Backbone interact. energy: 0.691 local terms energy: -86.039384 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -19.248 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: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -230.092496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.092496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.092496 (E_RNA) where: Base-Base interactions energy: -144.342 where: short stacking energy: -67.687 Base-Backbone interact. energy: 1.387 local terms energy: -87.137033 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -19.217 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: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -196.374602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.374602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.374602 (E_RNA) where: Base-Base interactions energy: -112.412 where: short stacking energy: -63.528 Base-Backbone interact. energy: -1.031 local terms energy: -82.932390 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -16.292 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: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -150.832473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.832473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.832473 (E_RNA) where: Base-Base interactions energy: -80.682 where: short stacking energy: -44.568 Base-Backbone interact. energy: 0.465 local terms energy: -70.616278 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -159.715013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.715013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.715013 (E_RNA) where: Base-Base interactions energy: -89.575 where: short stacking energy: -59.199 Base-Backbone interact. energy: -0.175 local terms energy: -69.964674 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -12.308 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: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -102.034933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.034933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.034933 (E_RNA) where: Base-Base interactions energy: -41.319 where: short stacking energy: -37.924 Base-Backbone interact. energy: -0.120 local terms energy: -60.596136 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -6.476 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: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -135.645899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.645899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.645899 (E_RNA) where: Base-Base interactions energy: -77.037 where: short stacking energy: -43.939 Base-Backbone interact. energy: -0.547 local terms energy: -58.061566 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -97.406002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.406002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.406002 (E_RNA) where: Base-Base interactions energy: -33.296 where: short stacking energy: -30.516 Base-Backbone interact. energy: -0.127 local terms energy: -63.983278 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -90.783897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.783897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.783897 (E_RNA) where: Base-Base interactions energy: -24.301 where: short stacking energy: -23.927 Base-Backbone interact. energy: -0.342 local terms energy: -66.141878 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: 1.352 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -87.381143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.381143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.381143 (E_RNA) where: Base-Base interactions energy: -28.733 where: short stacking energy: -27.688 Base-Backbone interact. energy: -0.674 local terms energy: -57.974120 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -3.366 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -237.005909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.005909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.005909 (E_RNA) where: Base-Base interactions energy: -158.141 where: short stacking energy: -71.317 Base-Backbone interact. energy: -0.328 local terms energy: -78.536641 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -235.816472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.816472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.816472 (E_RNA) where: Base-Base interactions energy: -153.643 where: short stacking energy: -58.557 Base-Backbone interact. energy: 0.272 local terms energy: -82.445541 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -13.362 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -213.423228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.423228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.423228 (E_RNA) where: Base-Base interactions energy: -124.730 where: short stacking energy: -78.868 Base-Backbone interact. energy: 0.494 local terms energy: -89.188102 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -24.183 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: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -133.732410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.732410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.732410 (E_RNA) where: Base-Base interactions energy: -65.456 where: short stacking energy: -47.839 Base-Backbone interact. energy: 0.336 local terms energy: -68.612167 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -137.471118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.471118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.471118 (E_RNA) where: Base-Base interactions energy: -72.767 where: short stacking energy: -42.447 Base-Backbone interact. energy: -1.435 local terms energy: -63.268811 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: 1.395 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: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -112.042071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.042071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.042071 (E_RNA) where: Base-Base interactions energy: -45.934 where: short stacking energy: -34.741 Base-Backbone interact. energy: -0.100 local terms energy: -66.008546 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -148.115373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.115373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.115373 (E_RNA) where: Base-Base interactions energy: -82.749 where: short stacking energy: -33.680 Base-Backbone interact. energy: -0.148 local terms energy: -65.219197 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -6.079 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: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -100.095955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.095955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.095955 (E_RNA) where: Base-Base interactions energy: -37.343 where: short stacking energy: -29.537 Base-Backbone interact. energy: -0.296 local terms energy: -62.456836 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -12.031 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -105.013580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.013580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.013580 (E_RNA) where: Base-Base interactions energy: -39.130 where: short stacking energy: -39.130 Base-Backbone interact. energy: -0.195 local terms energy: -65.688197 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -86.919820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.919820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.919820 (E_RNA) where: Base-Base interactions energy: -28.744 where: short stacking energy: -24.952 Base-Backbone interact. energy: -0.443 local terms energy: -57.733218 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: 1.014 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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -248.911822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.911822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.911822 (E_RNA) where: Base-Base interactions energy: -162.590 where: short stacking energy: -74.699 Base-Backbone interact. energy: -0.491 local terms energy: -85.830344 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -227.307897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.307897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.307897 (E_RNA) where: Base-Base interactions energy: -148.323 where: short stacking energy: -63.100 Base-Backbone interact. energy: 1.124 local terms energy: -80.108574 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -17.399 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: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -184.869402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.869402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.869402 (E_RNA) where: Base-Base interactions energy: -104.180 where: short stacking energy: -54.627 Base-Backbone interact. energy: 2.041 local terms energy: -82.730843 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -16.191 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: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -128.163568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.163568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.163568 (E_RNA) where: Base-Base interactions energy: -56.456 where: short stacking energy: -54.893 Base-Backbone interact. energy: -0.025 local terms energy: -71.682712 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -14.798 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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -127.506403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.506403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.506403 (E_RNA) where: Base-Base interactions energy: -60.407 where: short stacking energy: -41.166 Base-Backbone interact. energy: -0.519 local terms energy: -66.580153 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -3.490 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: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -177.581700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.581700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.581700 (E_RNA) where: Base-Base interactions energy: -102.054 where: short stacking energy: -61.000 Base-Backbone interact. energy: 0.967 local terms energy: -76.494154 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -18.359 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -105.593159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.593159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.593159 (E_RNA) where: Base-Base interactions energy: -41.736 where: short stacking energy: -40.695 Base-Backbone interact. energy: -0.066 local terms energy: -63.790286 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -7.091 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: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -94.754966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.754966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.754966 (E_RNA) where: Base-Base interactions energy: -34.176 where: short stacking energy: -24.997 Base-Backbone interact. energy: -0.643 local terms energy: -59.935927 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -88.172306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.172306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.172306 (E_RNA) where: Base-Base interactions energy: -25.565 where: short stacking energy: -16.888 Base-Backbone interact. energy: -0.357 local terms energy: -62.250772 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: 0.726 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: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -84.361885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.361885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.361885 (E_RNA) where: Base-Base interactions energy: -30.862 where: short stacking energy: -22.386 Base-Backbone interact. energy: -0.177 local terms energy: -53.322517 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -2.236 tors. eta vs tors. theta energy: -1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -230.237197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.237197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.237197 (E_RNA) where: Base-Base interactions energy: -151.443 where: short stacking energy: -66.335 Base-Backbone interact. energy: -0.418 local terms energy: -78.376430 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -246.833249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.833249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.833249 (E_RNA) where: Base-Base interactions energy: -159.895 where: short stacking energy: -74.790 Base-Backbone interact. energy: -0.788 local terms energy: -86.150228 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -19.855 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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -206.090743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.090743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.090743 (E_RNA) where: Base-Base interactions energy: -125.113 where: short stacking energy: -75.372 Base-Backbone interact. energy: -0.042 local terms energy: -80.935291 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -147.141978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.141978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.141978 (E_RNA) where: Base-Base interactions energy: -78.032 where: short stacking energy: -45.601 Base-Backbone interact. energy: 0.265 local terms energy: -69.375155 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -9.252 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: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -157.592516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.592516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.592516 (E_RNA) where: Base-Base interactions energy: -83.135 where: short stacking energy: -49.065 Base-Backbone interact. energy: -0.697 local terms energy: -73.760740 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -111.105273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.105273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.105273 (E_RNA) where: Base-Base interactions energy: -38.608 where: short stacking energy: -38.515 Base-Backbone interact. energy: -0.107 local terms energy: -72.389681 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -9.682 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: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -100.651206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.651206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.651206 (E_RNA) where: Base-Base interactions energy: -44.854 where: short stacking energy: -43.801 Base-Backbone interact. energy: -1.200 local terms energy: -54.596907 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -2.510 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: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -108.241060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.241060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.241060 (E_RNA) where: Base-Base interactions energy: -55.031 where: short stacking energy: -42.719 Base-Backbone interact. energy: -0.217 local terms energy: -52.993358 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -6.700 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -108.036380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.036380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.036380 (E_RNA) where: Base-Base interactions energy: -57.405 where: short stacking energy: -36.108 Base-Backbone interact. energy: -0.819 local terms energy: -49.811571 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -10.155 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -0.233 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: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -103.009685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.009685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.009685 (E_RNA) where: Base-Base interactions energy: -40.713 where: short stacking energy: -35.318 Base-Backbone interact. energy: -0.894 local terms energy: -61.402521 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -4.001 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: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -241.887554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.887554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.887554 (E_RNA) where: Base-Base interactions energy: -157.286 where: short stacking energy: -73.760 Base-Backbone interact. energy: -0.525 local terms energy: -84.076634 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -20.794 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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -243.673362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.673362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.673362 (E_RNA) where: Base-Base interactions energy: -153.898 where: short stacking energy: -74.983 Base-Backbone interact. energy: -0.459 local terms energy: -89.316547 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -191.527713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.527713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.527713 (E_RNA) where: Base-Base interactions energy: -113.927 where: short stacking energy: -56.598 Base-Backbone interact. energy: 0.066 local terms energy: -77.667281 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -12.272 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: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -176.074561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.074561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.074561 (E_RNA) where: Base-Base interactions energy: -106.041 where: short stacking energy: -54.075 Base-Backbone interact. energy: -0.548 local terms energy: -69.485151 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -10.412 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: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -132.763667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.763667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.763667 (E_RNA) where: Base-Base interactions energy: -59.062 where: short stacking energy: -46.164 Base-Backbone interact. energy: -0.196 local terms energy: -73.506305 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -10.138 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: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -114.735636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.735636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.735636 (E_RNA) where: Base-Base interactions energy: -49.293 where: short stacking energy: -40.072 Base-Backbone interact. energy: 0.100 local terms energy: -65.542949 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -10.361 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -100.840981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.840981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.840981 (E_RNA) where: Base-Base interactions energy: -36.477 where: short stacking energy: -33.127 Base-Backbone interact. energy: -0.478 local terms energy: -63.885970 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -10.494 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: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -97.637907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.637907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.637907 (E_RNA) where: Base-Base interactions energy: -38.128 where: short stacking energy: -26.873 Base-Backbone interact. energy: -0.369 local terms energy: -59.141319 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -0.391 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -85.723684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.723684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.723684 (E_RNA) where: Base-Base interactions energy: -30.725 where: short stacking energy: -30.090 Base-Backbone interact. energy: -0.113 local terms energy: -54.886505 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -1.913 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: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -83.064173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.064173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.064173 (E_RNA) where: Base-Base interactions energy: -23.746 where: short stacking energy: -22.646 Base-Backbone interact. energy: -0.214 local terms energy: -59.103852 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -1.223 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: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -242.071294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.071294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.071294 (E_RNA) where: Base-Base interactions energy: -153.394 where: short stacking energy: -69.672 Base-Backbone interact. energy: -0.469 local terms energy: -88.209005 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -18.049 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -242.873612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.873612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.873612 (E_RNA) where: Base-Base interactions energy: -150.517 where: short stacking energy: -64.162 Base-Backbone interact. energy: 0.196 local terms energy: -92.552509 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -17.243 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: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -191.319952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.319952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.319952 (E_RNA) where: Base-Base interactions energy: -120.373 where: short stacking energy: -59.639 Base-Backbone interact. energy: -0.302 local terms energy: -70.644897 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -173.409639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.409639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.409639 (E_RNA) where: Base-Base interactions energy: -108.182 where: short stacking energy: -60.114 Base-Backbone interact. energy: 0.327 local terms energy: -65.555090 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -12.843 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: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -137.368918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.368918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.368918 (E_RNA) where: Base-Base interactions energy: -55.870 where: short stacking energy: -48.706 Base-Backbone interact. energy: 0.184 local terms energy: -81.682710 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -17.295 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: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -112.221240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.221240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.221240 (E_RNA) where: Base-Base interactions energy: -47.763 where: short stacking energy: -41.735 Base-Backbone interact. energy: 1.157 local terms energy: -65.615569 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -10.613 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -159.606925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.606925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.606925 (E_RNA) where: Base-Base interactions energy: -103.236 where: short stacking energy: -47.672 Base-Backbone interact. energy: -0.142 local terms energy: -56.229338 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -9.431 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -9.358 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: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -96.891045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.891045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.891045 (E_RNA) where: Base-Base interactions energy: -31.563 where: short stacking energy: -28.572 Base-Backbone interact. energy: 2.426 local terms energy: -67.753408 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -104.859738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.859738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.859738 (E_RNA) where: Base-Base interactions energy: -28.915 where: short stacking energy: -26.708 Base-Backbone interact. energy: -0.006 local terms energy: -75.938987 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -12.092 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: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -90.375676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.375676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.375676 (E_RNA) where: Base-Base interactions energy: -30.729 where: short stacking energy: -24.911 Base-Backbone interact. energy: -0.130 local terms energy: -59.516646 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -2.362 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: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -226.685042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.685042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.685042 (E_RNA) where: Base-Base interactions energy: -144.951 where: short stacking energy: -63.138 Base-Backbone interact. energy: -0.360 local terms energy: -81.374039 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -17.568 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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -201.231895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.231895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.231895 (E_RNA) where: Base-Base interactions energy: -124.528 where: short stacking energy: -56.789 Base-Backbone interact. energy: -0.250 local terms energy: -76.453739 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -219.980868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.980868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.980868 (E_RNA) where: Base-Base interactions energy: -138.268 where: short stacking energy: -66.983 Base-Backbone interact. energy: -0.526 local terms energy: -81.187151 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -179.894128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.894128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.894128 (E_RNA) where: Base-Base interactions energy: -108.490 where: short stacking energy: -53.697 Base-Backbone interact. energy: -0.575 local terms energy: -70.829811 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -15.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -119.749586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.749586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.749586 (E_RNA) where: Base-Base interactions energy: -53.958 where: short stacking energy: -37.439 Base-Backbone interact. energy: -2.132 local terms energy: -63.659180 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -4.929 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: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -174.387921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.387921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.387921 (E_RNA) where: Base-Base interactions energy: -100.772 where: short stacking energy: -46.816 Base-Backbone interact. energy: -0.366 local terms energy: -73.250272 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -93.126215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.126215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.126215 (E_RNA) where: Base-Base interactions energy: -21.821 where: short stacking energy: -18.328 Base-Backbone interact. energy: 0.651 local terms energy: -71.956091 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -3.217 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: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -96.522766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.522766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.522766 (E_RNA) where: Base-Base interactions energy: -36.617 where: short stacking energy: -30.184 Base-Backbone interact. energy: -0.253 local terms energy: -59.652372 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -2.446 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: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -92.150184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.150184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.150184 (E_RNA) where: Base-Base interactions energy: -41.059 where: short stacking energy: -24.382 Base-Backbone interact. energy: -0.629 local terms energy: -50.461388 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: 3.940 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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -89.249451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.249451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.249451 (E_RNA) where: Base-Base interactions energy: -35.642 where: short stacking energy: -29.474 Base-Backbone interact. energy: -0.371 local terms energy: -53.236921 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: 0.976 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: 22 Temperature: 0.900000 Total energy: -189.577601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.577601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.577601 (E_RNA) where: Base-Base interactions energy: -108.165 where: short stacking energy: -67.158 Base-Backbone interact. energy: 0.330 local terms energy: -81.743365 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -14.427 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: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -235.183018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.183018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.183018 (E_RNA) where: Base-Base interactions energy: -151.032 where: short stacking energy: -73.069 Base-Backbone interact. energy: -0.313 local terms energy: -83.837571 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -12.862 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: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -202.777588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.777588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.777588 (E_RNA) where: Base-Base interactions energy: -127.740 where: short stacking energy: -66.367 Base-Backbone interact. energy: -0.003 local terms energy: -75.034667 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -18.380 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: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -211.069770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.069770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.069770 (E_RNA) where: Base-Base interactions energy: -135.478 where: short stacking energy: -51.006 Base-Backbone interact. energy: -0.024 local terms energy: -75.568021 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -13.532 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -169.388307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.388307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.388307 (E_RNA) where: Base-Base interactions energy: -101.390 where: short stacking energy: -54.288 Base-Backbone interact. energy: -0.281 local terms energy: -67.716817 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -112.511236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.511236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.511236 (E_RNA) where: Base-Base interactions energy: -49.977 where: short stacking energy: -38.012 Base-Backbone interact. energy: -0.401 local terms energy: -62.133297 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -4.794 tors. eta vs tors. theta energy: -2.464 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: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -139.914779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.914779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.914779 (E_RNA) where: Base-Base interactions energy: -81.231 where: short stacking energy: -43.313 Base-Backbone interact. energy: -0.070 local terms energy: -58.613958 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -3.926 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: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -93.534213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.534213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.534213 (E_RNA) where: Base-Base interactions energy: -37.371 where: short stacking energy: -16.163 Base-Backbone interact. energy: -0.231 local terms energy: -55.932314 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -8.829 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: 22 Temperature: 1.300000 Total energy: -90.475561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.475561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.475561 (E_RNA) where: Base-Base interactions energy: -35.919 where: short stacking energy: -28.393 Base-Backbone interact. energy: -0.089 local terms energy: -54.467276 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -1.311 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: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -91.282555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.282555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.282555 (E_RNA) where: Base-Base interactions energy: -41.874 where: short stacking energy: -30.357 Base-Backbone interact. energy: 0.918 local terms energy: -50.326243 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -5.761 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -202.984223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.984223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.984223 (E_RNA) where: Base-Base interactions energy: -119.006 where: short stacking energy: -72.080 Base-Backbone interact. energy: 0.285 local terms energy: -84.263947 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -206.718028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.718028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.718028 (E_RNA) where: Base-Base interactions energy: -120.893 where: short stacking energy: -67.099 Base-Backbone interact. energy: -0.003 local terms energy: -85.821522 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -18.361 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: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -228.907308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.907308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.907308 (E_RNA) where: Base-Base interactions energy: -145.294 where: short stacking energy: -62.833 Base-Backbone interact. energy: -0.716 local terms energy: -82.897994 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -15.462 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: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -211.310529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.310529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.310529 (E_RNA) where: Base-Base interactions energy: -132.584 where: short stacking energy: -54.084 Base-Backbone interact. energy: -0.882 local terms energy: -77.843967 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -16.729 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: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -117.615653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.615653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.615653 (E_RNA) where: Base-Base interactions energy: -54.488 where: short stacking energy: -36.834 Base-Backbone interact. energy: -0.042 local terms energy: -63.085493 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -127.947936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.947936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.947936 (E_RNA) where: Base-Base interactions energy: -66.313 where: short stacking energy: -28.965 Base-Backbone interact. energy: -0.106 local terms energy: -61.529066 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -9.352 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: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -95.259397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.259397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.259397 (E_RNA) where: Base-Base interactions energy: -29.873 where: short stacking energy: -25.539 Base-Backbone interact. energy: -0.166 local terms energy: -65.219711 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -7.505 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: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -96.574874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.574874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.574874 (E_RNA) where: Base-Base interactions energy: -39.070 where: short stacking energy: -29.605 Base-Backbone interact. energy: -0.161 local terms energy: -57.344080 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -1.960 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: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -92.008644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.008644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.008644 (E_RNA) where: Base-Base interactions energy: -36.986 where: short stacking energy: -22.961 Base-Backbone interact. energy: -1.049 local terms energy: -53.973982 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -1.864 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: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -86.358485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.358485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.358485 (E_RNA) where: Base-Base interactions energy: -31.920 where: short stacking energy: -20.435 Base-Backbone interact. energy: 1.196 local terms energy: -55.634313 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -11.895 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: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -200.850945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.850945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.850945 (E_RNA) where: Base-Base interactions energy: -112.240 where: short stacking energy: -66.324 Base-Backbone interact. energy: -0.079 local terms energy: -88.532344 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -17.799 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: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -199.629394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.629394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.629394 (E_RNA) where: Base-Base interactions energy: -115.193 where: short stacking energy: -62.120 Base-Backbone interact. energy: -0.167 local terms energy: -84.268966 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -15.410 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: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -225.800364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.800364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.800364 (E_RNA) where: Base-Base interactions energy: -156.869 where: short stacking energy: -64.856 Base-Backbone interact. energy: -0.200 local terms energy: -68.730534 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -10.885 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -193.009364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.009364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.009364 (E_RNA) where: Base-Base interactions energy: -118.367 where: short stacking energy: -56.625 Base-Backbone interact. energy: -0.693 local terms energy: -73.949139 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -14.338 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: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -120.827342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.827342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.827342 (E_RNA) where: Base-Base interactions energy: -48.176 where: short stacking energy: -43.241 Base-Backbone interact. energy: -0.105 local terms energy: -72.546785 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -13.416 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: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -121.318150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.318150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.318150 (E_RNA) where: Base-Base interactions energy: -64.857 where: short stacking energy: -47.745 Base-Backbone interact. energy: -0.010 local terms energy: -56.450519 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -3.754 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -103.990381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.990381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.990381 (E_RNA) where: Base-Base interactions energy: -49.314 where: short stacking energy: -36.753 Base-Backbone interact. energy: -0.101 local terms energy: -54.576012 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -3.883 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -92.265236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.265236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.265236 (E_RNA) where: Base-Base interactions energy: -24.909 where: short stacking energy: -24.909 Base-Backbone interact. energy: -0.026 local terms energy: -67.329859 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -1.532 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: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -90.286692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.286692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.286692 (E_RNA) where: Base-Base interactions energy: -24.392 where: short stacking energy: -22.316 Base-Backbone interact. energy: -0.949 local terms energy: -64.945603 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -3.644 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: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -104.518239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.518239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.518239 (E_RNA) where: Base-Base interactions energy: -43.850 where: short stacking energy: -29.018 Base-Backbone interact. energy: -0.192 local terms energy: -60.475919 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -2.183 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: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -208.874574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.874574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.874574 (E_RNA) where: Base-Base interactions energy: -120.854 where: short stacking energy: -76.523 Base-Backbone interact. energy: -0.036 local terms energy: -87.985556 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -231.952833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.952833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.952833 (E_RNA) where: Base-Base interactions energy: -147.873 where: short stacking energy: -63.846 Base-Backbone interact. energy: -0.169 local terms energy: -83.911479 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -16.847 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: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -194.806906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.806906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.806906 (E_RNA) where: Base-Base interactions energy: -111.225 where: short stacking energy: -53.763 Base-Backbone interact. energy: -0.191 local terms energy: -83.391031 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -200.617936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.617936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.617936 (E_RNA) where: Base-Base interactions energy: -130.705 where: short stacking energy: -62.362 Base-Backbone interact. energy: -0.026 local terms energy: -69.886845 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -11.971 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: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -115.255130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.255130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.255130 (E_RNA) where: Base-Base interactions energy: -50.636 where: short stacking energy: -32.171 Base-Backbone interact. energy: -0.099 local terms energy: -64.519919 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -10.998 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: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -121.947833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.947833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.947833 (E_RNA) where: Base-Base interactions energy: -65.925 where: short stacking energy: -41.784 Base-Backbone interact. energy: -0.117 local terms energy: -55.905979 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -3.231 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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -100.533792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.533792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.533792 (E_RNA) where: Base-Base interactions energy: -42.768 where: short stacking energy: -38.804 Base-Backbone interact. energy: -0.426 local terms energy: -57.339316 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -103.397075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.397075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.397075 (E_RNA) where: Base-Base interactions energy: -38.196 where: short stacking energy: -30.097 Base-Backbone interact. energy: -0.208 local terms energy: -64.993455 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -5.372 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: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -90.843958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.843958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.843958 (E_RNA) where: Base-Base interactions energy: -30.514 where: short stacking energy: -23.778 Base-Backbone interact. energy: -0.166 local terms energy: -60.163497 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -91.415435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.415435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.415435 (E_RNA) where: Base-Base interactions energy: -29.468 where: short stacking energy: -29.468 Base-Backbone interact. energy: 0.314 local terms energy: -62.261580 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -4.422 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: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -235.308099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.308099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.308099 (E_RNA) where: Base-Base interactions energy: -152.083 where: short stacking energy: -73.218 Base-Backbone interact. energy: -0.879 local terms energy: -82.345416 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -207.321274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.321274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.321274 (E_RNA) where: Base-Base interactions energy: -114.505 where: short stacking energy: -74.288 Base-Backbone interact. energy: -1.315 local terms energy: -91.500728 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -22.092 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: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -220.313615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.313615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.313615 (E_RNA) where: Base-Base interactions energy: -133.411 where: short stacking energy: -58.662 Base-Backbone interact. energy: -0.460 local terms energy: -86.443161 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -16.935 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: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -192.777476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.777476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.777476 (E_RNA) where: Base-Base interactions energy: -115.934 where: short stacking energy: -59.449 Base-Backbone interact. energy: -0.545 local terms energy: -76.298483 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -14.101 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: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -126.648844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.648844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.648844 (E_RNA) where: Base-Base interactions energy: -70.438 where: short stacking energy: -32.945 Base-Backbone interact. energy: -0.133 local terms energy: -56.078296 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -143.347635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.347635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.347635 (E_RNA) where: Base-Base interactions energy: -75.437 where: short stacking energy: -54.060 Base-Backbone interact. energy: -0.200 local terms energy: -67.711194 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -11.478 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: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -101.416166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.416166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.416166 (E_RNA) where: Base-Base interactions energy: -40.832 where: short stacking energy: -39.773 Base-Backbone interact. energy: -1.482 local terms energy: -59.102761 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -4.792 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: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -89.908557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.908557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.908557 (E_RNA) where: Base-Base interactions energy: -26.599 where: short stacking energy: -20.686 Base-Backbone interact. energy: -0.029 local terms energy: -63.280368 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: 1.037 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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -94.346541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.346541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.346541 (E_RNA) where: Base-Base interactions energy: -31.823 where: short stacking energy: -30.809 Base-Backbone interact. energy: -0.245 local terms energy: -62.278785 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -2.552 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: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -89.289162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.289162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.289162 (E_RNA) where: Base-Base interactions energy: -33.965 where: short stacking energy: -33.247 Base-Backbone interact. energy: -0.488 local terms energy: -54.835612 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -10.232 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -4.143 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: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -229.982051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.982051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.982051 (E_RNA) where: Base-Base interactions energy: -145.541 where: short stacking energy: -67.776 Base-Backbone interact. energy: -0.860 local terms energy: -83.581238 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -16.349 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -238.833577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.833577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.833577 (E_RNA) where: Base-Base interactions energy: -157.982 where: short stacking energy: -58.004 Base-Backbone interact. energy: -0.188 local terms energy: -80.663780 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -13.828 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: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -190.159175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.159175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.159175 (E_RNA) where: Base-Base interactions energy: -107.320 where: short stacking energy: -60.860 Base-Backbone interact. energy: -0.002 local terms energy: -82.838025 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -15.884 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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -186.250004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.250004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.250004 (E_RNA) where: Base-Base interactions energy: -114.475 where: short stacking energy: -62.624 Base-Backbone interact. energy: -0.415 local terms energy: -71.359897 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -169.892008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.892008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.892008 (E_RNA) where: Base-Base interactions energy: -90.213 where: short stacking energy: -49.070 Base-Backbone interact. energy: 0.409 local terms energy: -80.087632 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -10.608 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: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -116.082901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.082901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.082901 (E_RNA) where: Base-Base interactions energy: -48.441 where: short stacking energy: -42.558 Base-Backbone interact. energy: -0.017 local terms energy: -67.624630 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -8.870 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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -100.047621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.047621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.047621 (E_RNA) where: Base-Base interactions energy: -43.406 where: short stacking energy: -38.031 Base-Backbone interact. energy: 0.699 local terms energy: -57.340664 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: 1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -97.798986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.798986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.798986 (E_RNA) where: Base-Base interactions energy: -35.992 where: short stacking energy: -33.932 Base-Backbone interact. energy: -0.176 local terms energy: -61.631250 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -9.374 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: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -88.370472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.370472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.370472 (E_RNA) where: Base-Base interactions energy: -27.748 where: short stacking energy: -26.377 Base-Backbone interact. energy: 0.480 local terms energy: -61.102932 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -97.388457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.388457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.388457 (E_RNA) where: Base-Base interactions energy: -34.857 where: short stacking energy: -22.639 Base-Backbone interact. energy: -0.190 local terms energy: -62.341120 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -248.170103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.170103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.170103 (E_RNA) where: Base-Base interactions energy: -165.949 where: short stacking energy: -59.063 Base-Backbone interact. energy: -0.187 local terms energy: -82.034463 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -15.868 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: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -224.391937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.391937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.391937 (E_RNA) where: Base-Base interactions energy: -141.967 where: short stacking energy: -62.018 Base-Backbone interact. energy: -0.472 local terms energy: -81.952650 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -17.198 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: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -190.245116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.245116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.245116 (E_RNA) where: Base-Base interactions energy: -107.081 where: short stacking energy: -62.601 Base-Backbone interact. energy: -0.499 local terms energy: -82.664315 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -15.618 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -190.923394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.923394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.923394 (E_RNA) where: Base-Base interactions energy: -111.008 where: short stacking energy: -56.928 Base-Backbone interact. energy: -0.040 local terms energy: -79.875920 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -16.265 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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -171.002077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.002077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.002077 (E_RNA) where: Base-Base interactions energy: -91.424 where: short stacking energy: -44.368 Base-Backbone interact. energy: -0.118 local terms energy: -79.460107 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -98.396060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.396060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.396060 (E_RNA) where: Base-Base interactions energy: -38.865 where: short stacking energy: -38.479 Base-Backbone interact. energy: 4.305 local terms energy: -63.836681 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -110.787182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.787182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.787182 (E_RNA) where: Base-Base interactions energy: -42.033 where: short stacking energy: -36.103 Base-Backbone interact. energy: -0.050 local terms energy: -68.703721 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -13.402 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: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -108.200691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.200691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.200691 (E_RNA) where: Base-Base interactions energy: -51.953 where: short stacking energy: -33.514 Base-Backbone interact. energy: -0.579 local terms energy: -55.669409 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -0.031 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: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -99.366348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.366348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.366348 (E_RNA) where: Base-Base interactions energy: -42.397 where: short stacking energy: -34.155 Base-Backbone interact. energy: -0.467 local terms energy: -56.502052 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: 2.309 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: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -90.750948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.750948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.750948 (E_RNA) where: Base-Base interactions energy: -33.044 where: short stacking energy: -26.791 Base-Backbone interact. energy: 1.083 local terms energy: -58.790522 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: 0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -253.766903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.766903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.766903 (E_RNA) where: Base-Base interactions energy: -165.582 where: short stacking energy: -65.555 Base-Backbone interact. energy: -0.504 local terms energy: -87.681253 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -233.012286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.012286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.012286 (E_RNA) where: Base-Base interactions energy: -144.314 where: short stacking energy: -69.093 Base-Backbone interact. energy: -0.100 local terms energy: -88.597903 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -21.937 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: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -171.464755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.464755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.464755 (E_RNA) where: Base-Base interactions energy: -97.093 where: short stacking energy: -47.284 Base-Backbone interact. energy: -0.117 local terms energy: -74.254448 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -13.476 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: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -188.999579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.999579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.999579 (E_RNA) where: Base-Base interactions energy: -101.036 where: short stacking energy: -74.420 Base-Backbone interact. energy: -0.853 local terms energy: -87.110956 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -19.261 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: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -185.390333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.390333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.390333 (E_RNA) where: Base-Base interactions energy: -106.626 where: short stacking energy: -59.836 Base-Backbone interact. energy: -0.337 local terms energy: -78.427735 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -119.069854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.069854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.069854 (E_RNA) where: Base-Base interactions energy: -53.489 where: short stacking energy: -40.826 Base-Backbone interact. energy: 0.297 local terms energy: -65.877690 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -2.153 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: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -110.157055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.157055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.157055 (E_RNA) where: Base-Base interactions energy: -38.242 where: short stacking energy: -37.559 Base-Backbone interact. energy: -0.008 local terms energy: -71.907647 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.123 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -106.354680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.354680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.354680 (E_RNA) where: Base-Base interactions energy: -46.877 where: short stacking energy: -30.193 Base-Backbone interact. energy: -0.173 local terms energy: -59.304383 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -89.567647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.567647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.567647 (E_RNA) where: Base-Base interactions energy: -32.665 where: short stacking energy: -30.751 Base-Backbone interact. energy: -0.174 local terms energy: -56.728610 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -82.334372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.334372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.334372 (E_RNA) where: Base-Base interactions energy: -31.485 where: short stacking energy: -31.485 Base-Backbone interact. energy: -0.261 local terms energy: -50.589249 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -10.270 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -3.478 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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -247.897078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.897078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.897078 (E_RNA) where: Base-Base interactions energy: -163.430 where: short stacking energy: -61.623 Base-Backbone interact. energy: -0.259 local terms energy: -84.207823 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -221.666228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.666228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.666228 (E_RNA) where: Base-Base interactions energy: -139.518 where: short stacking energy: -57.396 Base-Backbone interact. energy: -0.381 local terms energy: -81.766900 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -166.815404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.815404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.815404 (E_RNA) where: Base-Base interactions energy: -93.531 where: short stacking energy: -65.536 Base-Backbone interact. energy: -0.788 local terms energy: -72.496833 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -140.807360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.807360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.807360 (E_RNA) where: Base-Base interactions energy: -71.389 where: short stacking energy: -49.721 Base-Backbone interact. energy: -0.094 local terms energy: -69.324966 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -6.075 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: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -181.553446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.553446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.553446 (E_RNA) where: Base-Base interactions energy: -103.742 where: short stacking energy: -59.278 Base-Backbone interact. energy: -0.662 local terms energy: -77.149472 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -16.470 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: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -134.692388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.692388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.692388 (E_RNA) where: Base-Base interactions energy: -65.909 where: short stacking energy: -38.553 Base-Backbone interact. energy: -0.087 local terms energy: -68.696347 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -13.646 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: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -95.299679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.299679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.299679 (E_RNA) where: Base-Base interactions energy: -31.010 where: short stacking energy: -29.229 Base-Backbone interact. energy: -0.146 local terms energy: -64.143856 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -5.221 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: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -91.708815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.708815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.708815 (E_RNA) where: Base-Base interactions energy: -35.175 where: short stacking energy: -24.151 Base-Backbone interact. energy: -0.427 local terms energy: -56.106957 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: 0.428 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: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -89.380461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.380461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.380461 (E_RNA) where: Base-Base interactions energy: -29.987 where: short stacking energy: -27.487 Base-Backbone interact. energy: 0.789 local terms energy: -60.183015 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -7.463 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: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -92.099328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.099328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.099328 (E_RNA) where: Base-Base interactions energy: -28.958 where: short stacking energy: -20.968 Base-Backbone interact. energy: -0.282 local terms energy: -62.859543 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -5.317 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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -244.362169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.362169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.362169 (E_RNA) where: Base-Base interactions energy: -163.516 where: short stacking energy: -67.891 Base-Backbone interact. energy: -0.123 local terms energy: -80.723133 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -18.087 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -230.145892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.145892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.145892 (E_RNA) where: Base-Base interactions energy: -143.193 where: short stacking energy: -65.415 Base-Backbone interact. energy: -1.064 local terms energy: -85.888842 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -182.842124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.842124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.842124 (E_RNA) where: Base-Base interactions energy: -107.519 where: short stacking energy: -66.237 Base-Backbone interact. energy: -0.076 local terms energy: -75.246826 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -13.794 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -182.243925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.243925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.243925 (E_RNA) where: Base-Base interactions energy: -105.663 where: short stacking energy: -56.930 Base-Backbone interact. energy: 0.111 local terms energy: -76.692134 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -12.206 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -118.856712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.856712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.856712 (E_RNA) where: Base-Base interactions energy: -53.799 where: short stacking energy: -33.638 Base-Backbone interact. energy: -0.061 local terms energy: -64.996575 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -4.659 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: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -120.024844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.024844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.024844 (E_RNA) where: Base-Base interactions energy: -46.557 where: short stacking energy: -36.576 Base-Backbone interact. energy: -0.122 local terms energy: -73.345744 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -9.575 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: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -133.681618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.681618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.681618 (E_RNA) where: Base-Base interactions energy: -72.544 where: short stacking energy: -39.330 Base-Backbone interact. energy: -0.321 local terms energy: -60.816527 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -9.913 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -2.732 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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -93.681778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.681778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.681778 (E_RNA) where: Base-Base interactions energy: -28.861 where: short stacking energy: -17.190 Base-Backbone interact. energy: -0.266 local terms energy: -64.554631 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -12.798 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: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -89.954805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.954805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.954805 (E_RNA) where: Base-Base interactions energy: -24.681 where: short stacking energy: -10.845 Base-Backbone interact. energy: -0.747 local terms energy: -64.527101 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: 5.147 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: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -79.936112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.936112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.936112 (E_RNA) where: Base-Base interactions energy: -25.951 where: short stacking energy: -23.022 Base-Backbone interact. energy: -0.526 local terms energy: -53.459863 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -9.893 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: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -246.163802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.163802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.163802 (E_RNA) where: Base-Base interactions energy: -164.738 where: short stacking energy: -70.932 Base-Backbone interact. energy: -0.188 local terms energy: -81.238551 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -0.306 tors. eta vs tors. theta energy: -23.097 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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -248.420587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.420587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.420587 (E_RNA) where: Base-Base interactions energy: -161.291 where: short stacking energy: -61.350 Base-Backbone interact. energy: -0.188 local terms energy: -86.940935 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -202.883960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.883960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.883960 (E_RNA) where: Base-Base interactions energy: -115.753 where: short stacking energy: -65.656 Base-Backbone interact. energy: -0.471 local terms energy: -86.660117 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -16.423 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: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -180.726470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.726470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.726470 (E_RNA) where: Base-Base interactions energy: -99.122 where: short stacking energy: -59.977 Base-Backbone interact. energy: -0.050 local terms energy: -81.554360 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -13.873 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: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -122.841021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.841021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.841021 (E_RNA) where: Base-Base interactions energy: -51.408 where: short stacking energy: -45.894 Base-Backbone interact. energy: -0.732 local terms energy: -70.701598 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -12.386 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -96.584121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.584121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.584121 (E_RNA) where: Base-Base interactions energy: -39.264 where: short stacking energy: -28.866 Base-Backbone interact. energy: -0.079 local terms energy: -57.241139 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -1.673 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: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -114.025881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.025881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.025881 (E_RNA) where: Base-Base interactions energy: -51.765 where: short stacking energy: -35.850 Base-Backbone interact. energy: 0.374 local terms energy: -62.635127 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -11.670 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -4.866 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -96.089388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.089388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.089388 (E_RNA) where: Base-Base interactions energy: -35.559 where: short stacking energy: -16.337 Base-Backbone interact. energy: -1.119 local terms energy: -59.411348 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -4.172 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: 32 Temperature: 1.300000 Total energy: -106.436924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.436924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.436924 (E_RNA) where: Base-Base interactions energy: -55.265 where: short stacking energy: -28.282 Base-Backbone interact. energy: -0.411 local terms energy: -50.760061 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: 3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -95.634086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.634086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.634086 (E_RNA) where: Base-Base interactions energy: -37.379 where: short stacking energy: -33.747 Base-Backbone interact. energy: -0.111 local terms energy: -58.143725 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -233.753697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.753697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.753697 (E_RNA) where: Base-Base interactions energy: -148.669 where: short stacking energy: -65.482 Base-Backbone interact. energy: -0.621 local terms energy: -84.463242 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -19.717 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: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -236.489521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.489521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.489521 (E_RNA) where: Base-Base interactions energy: -152.945 where: short stacking energy: -63.953 Base-Backbone interact. energy: -2.465 local terms energy: -81.079095 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -11.279 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: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -205.236981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.236981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.236981 (E_RNA) where: Base-Base interactions energy: -124.701 where: short stacking energy: -62.002 Base-Backbone interact. energy: -0.156 local terms energy: -80.379446 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -13.085 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: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -187.864596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.864596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.864596 (E_RNA) where: Base-Base interactions energy: -107.600 where: short stacking energy: -73.088 Base-Backbone interact. energy: -0.687 local terms energy: -79.577452 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -20.300 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: 33 Temperature: 1.100000 Total energy: -125.930892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.930892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.930892 (E_RNA) where: Base-Base interactions energy: -46.399 where: short stacking energy: -38.074 Base-Backbone interact. energy: -0.119 local terms energy: -79.413485 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -13.229 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: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -105.707530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.707530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.707530 (E_RNA) where: Base-Base interactions energy: -48.094 where: short stacking energy: -30.395 Base-Backbone interact. energy: 2.469 local terms energy: -60.081993 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: 5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -97.204853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.204853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.204853 (E_RNA) where: Base-Base interactions energy: -37.782 where: short stacking energy: -30.929 Base-Backbone interact. energy: -0.201 local terms energy: -59.221351 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -3.295 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: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -112.052505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.052505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.052505 (E_RNA) where: Base-Base interactions energy: -50.008 where: short stacking energy: -44.696 Base-Backbone interact. energy: -0.121 local terms energy: -61.923588 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -92.360686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.360686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.360686 (E_RNA) where: Base-Base interactions energy: -29.861 where: short stacking energy: -26.204 Base-Backbone interact. energy: -0.383 local terms energy: -62.117024 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -84.860351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.860351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.860351 (E_RNA) where: Base-Base interactions energy: -30.438 where: short stacking energy: -29.785 Base-Backbone interact. energy: -0.263 local terms energy: -54.159108 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -268.671963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.671963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.671963 (E_RNA) where: Base-Base interactions energy: -178.726 where: short stacking energy: -67.939 Base-Backbone interact. energy: 0.344 local terms energy: -90.289655 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -19.057 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -227.389770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.389770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.389770 (E_RNA) where: Base-Base interactions energy: -148.982 where: short stacking energy: -63.272 Base-Backbone interact. energy: -0.542 local terms energy: -77.865521 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -17.236 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: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -208.715923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.715923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.715923 (E_RNA) where: Base-Base interactions energy: -125.293 where: short stacking energy: -57.602 Base-Backbone interact. energy: -0.704 local terms energy: -82.719547 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -15.367 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: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -169.834621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.834621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.834621 (E_RNA) where: Base-Base interactions energy: -94.561 where: short stacking energy: -46.457 Base-Backbone interact. energy: -0.298 local terms energy: -74.975597 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -12.400 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: 34 Temperature: 1.100000 Total energy: -114.779014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.779014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.779014 (E_RNA) where: Base-Base interactions energy: -53.507 where: short stacking energy: -41.584 Base-Backbone interact. energy: -0.206 local terms energy: -61.066435 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -4.679 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: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -108.364182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.364182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.364182 (E_RNA) where: Base-Base interactions energy: -42.175 where: short stacking energy: -39.420 Base-Backbone interact. energy: -0.183 local terms energy: -66.005282 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -106.097516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.097516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.097516 (E_RNA) where: Base-Base interactions energy: -40.972 where: short stacking energy: -35.710 Base-Backbone interact. energy: -0.321 local terms energy: -64.804595 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -5.339 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: 34 Temperature: 1.250000 Total energy: -95.361520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.361520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.361520 (E_RNA) where: Base-Base interactions energy: -30.731 where: short stacking energy: -27.351 Base-Backbone interact. energy: -0.121 local terms energy: -64.509942 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -2.926 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: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -98.783390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.783390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.783390 (E_RNA) where: Base-Base interactions energy: -31.823 where: short stacking energy: -31.736 Base-Backbone interact. energy: 2.108 local terms energy: -69.068363 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -15.966 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: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -83.950606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.950606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.950606 (E_RNA) where: Base-Base interactions energy: -27.979 where: short stacking energy: -23.362 Base-Backbone interact. energy: -0.231 local terms energy: -55.740480 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -2.749 tors. eta vs tors. theta energy: -1.287 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: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -257.917171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.917171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.917171 (E_RNA) where: Base-Base interactions energy: -171.856 where: short stacking energy: -65.845 Base-Backbone interact. energy: -1.200 local terms energy: -84.861901 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -16.209 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -223.121385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.121385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.121385 (E_RNA) where: Base-Base interactions energy: -147.687 where: short stacking energy: -67.572 Base-Backbone interact. energy: -0.093 local terms energy: -75.341391 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -16.084 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: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -193.361345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.361345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.361345 (E_RNA) where: Base-Base interactions energy: -110.043 where: short stacking energy: -64.449 Base-Backbone interact. energy: -2.385 local terms energy: -80.933641 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -19.771 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: 35 Temperature: 1.050000 Total energy: -168.039916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.039916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.039916 (E_RNA) where: Base-Base interactions energy: -95.282 where: short stacking energy: -55.376 Base-Backbone interact. energy: -0.141 local terms energy: -72.617269 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -137.390419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.390419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.390419 (E_RNA) where: Base-Base interactions energy: -66.588 where: short stacking energy: -66.788 Base-Backbone interact. energy: 1.929 local terms energy: -72.731495 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -16.922 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: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -103.935347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.935347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.935347 (E_RNA) where: Base-Base interactions energy: -43.514 where: short stacking energy: -43.514 Base-Backbone interact. energy: 0.123 local terms energy: -60.544952 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -8.923 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -106.142248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.142248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.142248 (E_RNA) where: Base-Base interactions energy: -37.096 where: short stacking energy: -29.954 Base-Backbone interact. energy: -1.103 local terms energy: -67.943240 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -5.011 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: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -97.302777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.302777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.302777 (E_RNA) where: Base-Base interactions energy: -28.144 where: short stacking energy: -28.144 Base-Backbone interact. energy: -0.001 local terms energy: -69.157529 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -100.757789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.757789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.757789 (E_RNA) where: Base-Base interactions energy: -50.156 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.029 local terms energy: -50.573014 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -10.655 flat angles P-C4'-P energy: -2.762 tors. eta vs tors. theta energy: -5.393 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: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -80.181837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.181837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.181837 (E_RNA) where: Base-Base interactions energy: -13.770 where: short stacking energy: -12.459 Base-Backbone interact. energy: -0.064 local terms energy: -66.348037 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -248.083638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.083638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.083638 (E_RNA) where: Base-Base interactions energy: -163.246 where: short stacking energy: -79.117 Base-Backbone interact. energy: -0.828 local terms energy: -84.009962 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -227.987096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.987096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.987096 (E_RNA) where: Base-Base interactions energy: -146.634 where: short stacking energy: -61.274 Base-Backbone interact. energy: -0.213 local terms energy: -81.139211 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -15.461 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: 36 Temperature: 1.000000 Total energy: -211.005615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.005615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.005615 (E_RNA) where: Base-Base interactions energy: -126.161 where: short stacking energy: -72.855 Base-Backbone interact. energy: -0.063 local terms energy: -84.781484 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -152.103295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.103295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.103295 (E_RNA) where: Base-Base interactions energy: -85.450 where: short stacking energy: -44.158 Base-Backbone interact. energy: -0.170 local terms energy: -66.483011 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -2.864 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: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -118.363479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.363479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.363479 (E_RNA) where: Base-Base interactions energy: -50.115 where: short stacking energy: -46.981 Base-Backbone interact. energy: -0.004 local terms energy: -68.244595 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -8.671 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -112.294119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.294119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.294119 (E_RNA) where: Base-Base interactions energy: -41.890 where: short stacking energy: -28.648 Base-Backbone interact. energy: -0.259 local terms energy: -70.145502 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -111.142855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.142855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.142855 (E_RNA) where: Base-Base interactions energy: -40.810 where: short stacking energy: -36.587 Base-Backbone interact. energy: -0.829 local terms energy: -69.503639 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: 0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -98.490535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.490535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.490535 (E_RNA) where: Base-Base interactions energy: -36.409 where: short stacking energy: -38.483 Base-Backbone interact. energy: -0.720 local terms energy: -61.361269 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -4.185 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: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -94.049995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.049995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.049995 (E_RNA) where: Base-Base interactions energy: -38.627 where: short stacking energy: -31.569 Base-Backbone interact. energy: -0.189 local terms energy: -55.234651 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: 0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -84.773465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.773465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.773465 (E_RNA) where: Base-Base interactions energy: -36.896 where: short stacking energy: -24.078 Base-Backbone interact. energy: 0.044 local terms energy: -47.921883 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -11.338 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -254.336955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.336955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.336955 (E_RNA) where: Base-Base interactions energy: -160.091 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.290 local terms energy: -93.955557 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -21.890 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -225.666105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.666105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.666105 (E_RNA) where: Base-Base interactions energy: -141.365 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.292 local terms energy: -84.008573 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -198.854302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.854302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.854302 (E_RNA) where: Base-Base interactions energy: -120.115 where: short stacking energy: -68.086 Base-Backbone interact. energy: -0.211 local terms energy: -78.528012 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -20.468 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: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -116.356269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.356269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.356269 (E_RNA) where: Base-Base interactions energy: -50.656 where: short stacking energy: -47.280 Base-Backbone interact. energy: -0.627 local terms energy: -65.073302 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -4.237 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: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -143.560896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.560896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.560896 (E_RNA) where: Base-Base interactions energy: -76.529 where: short stacking energy: -38.071 Base-Backbone interact. energy: -0.501 local terms energy: -66.530684 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -5.717 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -121.951733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.951733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.951733 (E_RNA) where: Base-Base interactions energy: -64.313 where: short stacking energy: -37.847 Base-Backbone interact. energy: -0.167 local terms energy: -57.471015 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -6.072 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: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -106.054694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.054694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.054694 (E_RNA) where: Base-Base interactions energy: -34.293 where: short stacking energy: -34.293 Base-Backbone interact. energy: -0.171 local terms energy: -71.590540 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -117.648458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.648458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.648458 (E_RNA) where: Base-Base interactions energy: -55.214 where: short stacking energy: -46.578 Base-Backbone interact. energy: -0.184 local terms energy: -62.250979 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -3.554 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -123.346616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.346616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.346616 (E_RNA) where: Base-Base interactions energy: -63.455 where: short stacking energy: -25.908 Base-Backbone interact. energy: -0.408 local terms energy: -59.484204 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -4.096 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: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -86.829198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.829198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.829198 (E_RNA) where: Base-Base interactions energy: -26.491 where: short stacking energy: -25.736 Base-Backbone interact. energy: -0.210 local terms energy: -60.127831 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -1.837 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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -242.334216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.334216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.334216 (E_RNA) where: Base-Base interactions energy: -160.777 where: short stacking energy: -76.191 Base-Backbone interact. energy: -0.211 local terms energy: -81.346641 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -18.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -230.955614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.955614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.955614 (E_RNA) where: Base-Base interactions energy: -147.895 where: short stacking energy: -63.121 Base-Backbone interact. energy: -0.262 local terms energy: -82.798534 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -15.013 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: 38 Temperature: 1.000000 Total energy: -132.558443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.558443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.558443 (E_RNA) where: Base-Base interactions energy: -52.258 where: short stacking energy: -46.609 Base-Backbone interact. energy: -0.202 local terms energy: -80.098069 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -17.655 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: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -194.444662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.444662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.444662 (E_RNA) where: Base-Base interactions energy: -110.440 where: short stacking energy: -67.691 Base-Backbone interact. energy: -0.058 local terms energy: -83.946533 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -18.738 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: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -182.877344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.877344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.877344 (E_RNA) where: Base-Base interactions energy: -107.397 where: short stacking energy: -53.525 Base-Backbone interact. energy: 0.111 local terms energy: -75.591108 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -15.100 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: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -150.852627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.852627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.852627 (E_RNA) where: Base-Base interactions energy: -85.107 where: short stacking energy: -47.674 Base-Backbone interact. energy: -0.662 local terms energy: -65.083535 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -8.713 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -9.348 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: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -101.742318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.742318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.742318 (E_RNA) where: Base-Base interactions energy: -41.733 where: short stacking energy: -41.733 Base-Backbone interact. energy: -0.219 local terms energy: -59.790832 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -107.834582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.834582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.834582 (E_RNA) where: Base-Base interactions energy: -42.994 where: short stacking energy: -42.994 Base-Backbone interact. energy: -0.058 local terms energy: -64.782161 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -11.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -141.458803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.458803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.458803 (E_RNA) where: Base-Base interactions energy: -81.318 where: short stacking energy: -34.237 Base-Backbone interact. energy: 0.303 local terms energy: -60.444527 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -77.365838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.365838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.365838 (E_RNA) where: Base-Base interactions energy: -36.333 where: short stacking energy: -27.721 Base-Backbone interact. energy: 6.249 local terms energy: -47.281932 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -4.030 tors. eta vs tors. theta energy: 3.304 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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -259.512382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.512382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.512382 (E_RNA) where: Base-Base interactions energy: -170.525 where: short stacking energy: -81.754 Base-Backbone interact. energy: -0.364 local terms energy: -88.623358 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -18.351 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -237.534216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.534216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.534216 (E_RNA) where: Base-Base interactions energy: -153.112 where: short stacking energy: -68.547 Base-Backbone interact. energy: -0.264 local terms energy: -84.157912 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -16.927 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: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -136.179799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.179799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.179799 (E_RNA) where: Base-Base interactions energy: -53.612 where: short stacking energy: -53.382 Base-Backbone interact. energy: -0.791 local terms energy: -81.776602 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -19.732 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -172.709419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.709419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.709419 (E_RNA) where: Base-Base interactions energy: -101.075 where: short stacking energy: -46.800 Base-Backbone interact. energy: -0.318 local terms energy: -71.316184 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -11.177 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: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -183.043506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.043506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.043506 (E_RNA) where: Base-Base interactions energy: -112.544 where: short stacking energy: -53.997 Base-Backbone interact. energy: -0.326 local terms energy: -70.174046 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -11.607 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: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -158.822258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.822258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.822258 (E_RNA) where: Base-Base interactions energy: -91.171 where: short stacking energy: -51.819 Base-Backbone interact. energy: 0.850 local terms energy: -68.501436 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -108.544985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.544985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.544985 (E_RNA) where: Base-Base interactions energy: -53.429 where: short stacking energy: -37.776 Base-Backbone interact. energy: -0.204 local terms energy: -54.912257 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -133.936748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.936748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.936748 (E_RNA) where: Base-Base interactions energy: -70.636 where: short stacking energy: -40.889 Base-Backbone interact. energy: -1.199 local terms energy: -62.101396 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -6.337 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: 39 Temperature: 1.300000 Total energy: -108.168744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.168744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.168744 (E_RNA) where: Base-Base interactions energy: -39.166 where: short stacking energy: -39.166 Base-Backbone interact. energy: -0.018 local terms energy: -68.985538 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -7.119 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -83.675491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.675491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.675491 (E_RNA) where: Base-Base interactions energy: -40.013 where: short stacking energy: -35.835 Base-Backbone interact. energy: -0.154 local terms energy: -43.508555 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -2.435 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: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -250.052248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.052248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.052248 (E_RNA) where: Base-Base interactions energy: -165.226 where: short stacking energy: -60.760 Base-Backbone interact. energy: -1.201 local terms energy: -83.625041 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -236.072119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.072119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.072119 (E_RNA) where: Base-Base interactions energy: -147.187 where: short stacking energy: -64.789 Base-Backbone interact. energy: -0.318 local terms energy: -88.567129 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -181.110611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.110611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.110611 (E_RNA) where: Base-Base interactions energy: -99.561 where: short stacking energy: -56.388 Base-Backbone interact. energy: -0.100 local terms energy: -81.450018 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -18.099 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: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -128.249593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.249593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.249593 (E_RNA) where: Base-Base interactions energy: -58.865 where: short stacking energy: -58.041 Base-Backbone interact. energy: -0.128 local terms energy: -69.257463 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -14.530 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: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -222.533007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.533007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.533007 (E_RNA) where: Base-Base interactions energy: -133.956 where: short stacking energy: -72.525 Base-Backbone interact. energy: -0.007 local terms energy: -88.570159 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -150.296026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.296026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.296026 (E_RNA) where: Base-Base interactions energy: -82.632 where: short stacking energy: -50.842 Base-Backbone interact. energy: 0.253 local terms energy: -67.917375 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -11.183 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: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -135.965681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.965681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.965681 (E_RNA) where: Base-Base interactions energy: -65.571 where: short stacking energy: -32.182 Base-Backbone interact. energy: -0.441 local terms energy: -69.954054 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -5.751 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -97.724938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.724938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.724938 (E_RNA) where: Base-Base interactions energy: -37.823 where: short stacking energy: -28.570 Base-Backbone interact. energy: -0.141 local terms energy: -59.760819 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: 0.027 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -94.694858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.694858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.694858 (E_RNA) where: Base-Base interactions energy: -39.055 where: short stacking energy: -32.335 Base-Backbone interact. energy: -0.274 local terms energy: -55.366157 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -2.978 tors. eta vs tors. theta energy: -5.887 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: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -89.055254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.055254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.055254 (E_RNA) where: Base-Base interactions energy: -31.999 where: short stacking energy: -31.999 Base-Backbone interact. energy: 3.471 local terms energy: -60.528043 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -244.423741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.423741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.423741 (E_RNA) where: Base-Base interactions energy: -157.000 where: short stacking energy: -68.156 Base-Backbone interact. energy: -0.132 local terms energy: -87.291506 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -18.880 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: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -212.590938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.590938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.590938 (E_RNA) where: Base-Base interactions energy: -128.888 where: short stacking energy: -76.538 Base-Backbone interact. energy: -0.099 local terms energy: -83.603569 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -18.167 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -223.403091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.403091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.403091 (E_RNA) where: Base-Base interactions energy: -141.266 where: short stacking energy: -64.807 Base-Backbone interact. energy: 2.189 local terms energy: -84.326530 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -15.661 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: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -223.271617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.271617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.271617 (E_RNA) where: Base-Base interactions energy: -129.027 where: short stacking energy: -63.133 Base-Backbone interact. energy: -0.004 local terms energy: -94.241373 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -21.670 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: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -132.428985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.428985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.428985 (E_RNA) where: Base-Base interactions energy: -73.053 where: short stacking energy: -40.385 Base-Backbone interact. energy: -0.181 local terms energy: -59.194346 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -1.357 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: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -235.458646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.458646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.458646 (E_RNA) where: Base-Base interactions energy: -157.221 where: short stacking energy: -55.363 Base-Backbone interact. energy: -1.087 local terms energy: -77.150609 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -16.046 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: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -118.705569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.705569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.705569 (E_RNA) where: Base-Base interactions energy: -43.604 where: short stacking energy: -34.091 Base-Backbone interact. energy: -0.056 local terms energy: -75.045363 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -10.731 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: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -97.177591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.177591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.177591 (E_RNA) where: Base-Base interactions energy: -50.405 where: short stacking energy: -23.988 Base-Backbone interact. energy: -0.037 local terms energy: -46.735518 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -2.409 tors. eta vs tors. theta energy: 2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -85.165361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.165361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.165361 (E_RNA) where: Base-Base interactions energy: -26.517 where: short stacking energy: -17.596 Base-Backbone interact. energy: -0.129 local terms energy: -58.519365 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -3.953 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: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -102.478496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.478496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.478496 (E_RNA) where: Base-Base interactions energy: -34.237 where: short stacking energy: -35.237 Base-Backbone interact. energy: -0.034 local terms energy: -68.207656 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -12.070 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: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -244.015098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.015098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.015098 (E_RNA) where: Base-Base interactions energy: -165.881 where: short stacking energy: -53.158 Base-Backbone interact. energy: 0.167 local terms energy: -78.300586 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -234.769506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.769506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.769506 (E_RNA) where: Base-Base interactions energy: -148.895 where: short stacking energy: -68.893 Base-Backbone interact. energy: -0.246 local terms energy: -85.628795 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -224.124749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.124749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.124749 (E_RNA) where: Base-Base interactions energy: -144.343 where: short stacking energy: -61.813 Base-Backbone interact. energy: -0.338 local terms energy: -79.443811 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -197.088881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.088881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.088881 (E_RNA) where: Base-Base interactions energy: -124.453 where: short stacking energy: -48.547 Base-Backbone interact. energy: -0.039 local terms energy: -72.596323 where: bonds (distance) C4'-P energy: -11.290 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -15.144 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: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -254.412428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.412428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.412428 (E_RNA) where: Base-Base interactions energy: -176.963 where: short stacking energy: -68.028 Base-Backbone interact. energy: -0.824 local terms energy: -76.625306 where: bonds (distance) C4'-P energy: -10.908 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -20.895 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: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -131.989041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.989041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.989041 (E_RNA) where: Base-Base interactions energy: -62.835 where: short stacking energy: -39.876 Base-Backbone interact. energy: -0.218 local terms energy: -68.935766 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -4.692 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: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -113.016901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.016901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.016901 (E_RNA) where: Base-Base interactions energy: -44.744 where: short stacking energy: -43.902 Base-Backbone interact. energy: -0.136 local terms energy: -68.137455 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -6.602 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -104.155299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.155299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.155299 (E_RNA) where: Base-Base interactions energy: -34.214 where: short stacking energy: -32.607 Base-Backbone interact. energy: -0.382 local terms energy: -69.559616 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -8.778 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: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -95.062469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.062469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.062469 (E_RNA) where: Base-Base interactions energy: -40.277 where: short stacking energy: -39.928 Base-Backbone interact. energy: 0.704 local terms energy: -55.489433 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -3.476 tors. eta vs tors. theta energy: -7.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -85.471112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.471112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.471112 (E_RNA) where: Base-Base interactions energy: -27.587 where: short stacking energy: -21.145 Base-Backbone interact. energy: -0.294 local terms energy: -57.590674 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -256.863986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.863986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.863986 (E_RNA) where: Base-Base interactions energy: -169.173 where: short stacking energy: -69.514 Base-Backbone interact. energy: -0.687 local terms energy: -87.004243 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -244.114618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.114618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.114618 (E_RNA) where: Base-Base interactions energy: -166.902 where: short stacking energy: -67.444 Base-Backbone interact. energy: -0.626 local terms energy: -76.585891 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -14.336 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: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -220.196240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.196240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.196240 (E_RNA) where: Base-Base interactions energy: -135.438 where: short stacking energy: -69.429 Base-Backbone interact. energy: -0.024 local terms energy: -84.734473 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -250.918356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.918356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.918356 (E_RNA) where: Base-Base interactions energy: -173.303 where: short stacking energy: -66.573 Base-Backbone interact. energy: -1.003 local terms energy: -76.611866 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -20.126 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: 43 Temperature: 1.100000 Total energy: -194.509112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.509112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.509112 (E_RNA) where: Base-Base interactions energy: -126.257 where: short stacking energy: -58.669 Base-Backbone interact. energy: -0.143 local terms energy: -68.108921 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -135.123869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.123869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.123869 (E_RNA) where: Base-Base interactions energy: -66.948 where: short stacking energy: -45.056 Base-Backbone interact. energy: -0.404 local terms energy: -67.772226 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -11.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -105.589453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.589453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.589453 (E_RNA) where: Base-Base interactions energy: -46.474 where: short stacking energy: -38.072 Base-Backbone interact. energy: -0.164 local terms energy: -58.951302 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -1.081 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: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -94.466050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.466050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.466050 (E_RNA) where: Base-Base interactions energy: -35.207 where: short stacking energy: -21.563 Base-Backbone interact. energy: -0.351 local terms energy: -58.907671 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -10.193 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: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -91.130414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.130414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.130414 (E_RNA) where: Base-Base interactions energy: -33.153 where: short stacking energy: -29.342 Base-Backbone interact. energy: -0.092 local terms energy: -57.885390 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -2.873 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: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -93.228887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.228887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.228887 (E_RNA) where: Base-Base interactions energy: -37.247 where: short stacking energy: -37.247 Base-Backbone interact. energy: -0.012 local terms energy: -55.969557 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -9.398 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: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -243.879207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.879207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.879207 (E_RNA) where: Base-Base interactions energy: -165.844 where: short stacking energy: -62.606 Base-Backbone interact. energy: -0.815 local terms energy: -77.219994 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -15.912 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -256.877524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.877524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.877524 (E_RNA) where: Base-Base interactions energy: -167.077 where: short stacking energy: -68.782 Base-Backbone interact. energy: 1.296 local terms energy: -91.096208 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -17.881 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: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -250.979509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.979509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.979509 (E_RNA) where: Base-Base interactions energy: -166.167 where: short stacking energy: -71.421 Base-Backbone interact. energy: -0.239 local terms energy: -84.573449 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -19.840 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: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -207.253797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.253797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.253797 (E_RNA) where: Base-Base interactions energy: -129.597 where: short stacking energy: -50.116 Base-Backbone interact. energy: -0.636 local terms energy: -77.020772 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -13.451 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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -198.912610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.912610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.912610 (E_RNA) where: Base-Base interactions energy: -120.953 where: short stacking energy: -61.311 Base-Backbone interact. energy: -0.188 local terms energy: -77.771968 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -14.931 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -149.783963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.783963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.783963 (E_RNA) where: Base-Base interactions energy: -78.859 where: short stacking energy: -50.647 Base-Backbone interact. energy: -0.419 local terms energy: -70.506530 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -11.585 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: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -111.946395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.946395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.946395 (E_RNA) where: Base-Base interactions energy: -51.402 where: short stacking energy: -30.759 Base-Backbone interact. energy: -0.369 local terms energy: -60.175676 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -100.355291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.355291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.355291 (E_RNA) where: Base-Base interactions energy: -45.128 where: short stacking energy: -45.128 Base-Backbone interact. energy: 1.744 local terms energy: -56.971680 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -9.043 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -93.109913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.109913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.109913 (E_RNA) where: Base-Base interactions energy: -33.878 where: short stacking energy: -32.562 Base-Backbone interact. energy: -0.627 local terms energy: -58.604722 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -6.039 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -80.102603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.102603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.102603 (E_RNA) where: Base-Base interactions energy: -18.265 where: short stacking energy: -16.812 Base-Backbone interact. energy: -0.533 local terms energy: -61.303956 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -2.842 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: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -238.572343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.572343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.572343 (E_RNA) where: Base-Base interactions energy: -155.086 where: short stacking energy: -67.548 Base-Backbone interact. energy: -0.124 local terms energy: -83.362881 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -258.449179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.449179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.449179 (E_RNA) where: Base-Base interactions energy: -164.333 where: short stacking energy: -74.877 Base-Backbone interact. energy: -0.469 local terms energy: -93.647536 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -24.993 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -247.406009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.406009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.406009 (E_RNA) where: Base-Base interactions energy: -165.773 where: short stacking energy: -60.522 Base-Backbone interact. energy: -1.550 local terms energy: -80.083395 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -218.136848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.136848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.136848 (E_RNA) where: Base-Base interactions energy: -142.602 where: short stacking energy: -57.933 Base-Backbone interact. energy: -0.692 local terms energy: -74.842761 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -16.123 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -190.961025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.961025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.961025 (E_RNA) where: Base-Base interactions energy: -122.360 where: short stacking energy: -52.304 Base-Backbone interact. energy: -0.679 local terms energy: -67.921984 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -109.534414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.534414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.534414 (E_RNA) where: Base-Base interactions energy: -47.917 where: short stacking energy: -38.330 Base-Backbone interact. energy: -0.006 local terms energy: -61.611787 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -104.319194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.319194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.319194 (E_RNA) where: Base-Base interactions energy: -44.401 where: short stacking energy: -43.787 Base-Backbone interact. energy: -0.085 local terms energy: -59.833586 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -5.927 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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -98.822627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.822627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.822627 (E_RNA) where: Base-Base interactions energy: -41.104 where: short stacking energy: -30.015 Base-Backbone interact. energy: -0.599 local terms energy: -57.119940 where: bonds (distance) C4'-P energy: -5.735 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -86.482503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.482503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.482503 (E_RNA) where: Base-Base interactions energy: -40.385 where: short stacking energy: -22.857 Base-Backbone interact. energy: 0.823 local terms energy: -46.920213 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: 1.279 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: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -82.998563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.998563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.998563 (E_RNA) where: Base-Base interactions energy: -22.565 where: short stacking energy: -21.332 Base-Backbone interact. energy: -0.515 local terms energy: -59.918515 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -242.658704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.658704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.658704 (E_RNA) where: Base-Base interactions energy: -147.693 where: short stacking energy: -63.923 Base-Backbone interact. energy: -0.243 local terms energy: -94.723284 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -21.401 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: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -258.252317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.252317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.252317 (E_RNA) where: Base-Base interactions energy: -169.225 where: short stacking energy: -75.047 Base-Backbone interact. energy: -1.598 local terms energy: -87.429831 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -19.627 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -225.423769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.423769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.423769 (E_RNA) where: Base-Base interactions energy: -151.143 where: short stacking energy: -70.545 Base-Backbone interact. energy: -0.195 local terms energy: -74.085239 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -14.558 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: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -235.357511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.357511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.357511 (E_RNA) where: Base-Base interactions energy: -148.696 where: short stacking energy: -68.700 Base-Backbone interact. energy: -0.025 local terms energy: -86.635856 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -19.744 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -192.549309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.549309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.549309 (E_RNA) where: Base-Base interactions energy: -116.629 where: short stacking energy: -52.431 Base-Backbone interact. energy: -0.205 local terms energy: -75.715385 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -12.662 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -122.445514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.445514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.445514 (E_RNA) where: Base-Base interactions energy: -49.914 where: short stacking energy: -40.468 Base-Backbone interact. energy: -0.090 local terms energy: -72.441721 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -11.888 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -96.091175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.091175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.091175 (E_RNA) where: Base-Base interactions energy: -32.272 where: short stacking energy: -26.076 Base-Backbone interact. energy: 0.186 local terms energy: -64.005442 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -3.370 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: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -95.144987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.144987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.144987 (E_RNA) where: Base-Base interactions energy: -35.077 where: short stacking energy: -30.993 Base-Backbone interact. energy: -0.686 local terms energy: -59.382558 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -2.799 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: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -86.120448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.120448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.120448 (E_RNA) where: Base-Base interactions energy: -28.836 where: short stacking energy: -21.382 Base-Backbone interact. energy: -0.383 local terms energy: -56.901144 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: 1.631 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: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -90.176186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.176186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.176186 (E_RNA) where: Base-Base interactions energy: -35.284 where: short stacking energy: -19.943 Base-Backbone interact. energy: -1.089 local terms energy: -53.803788 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -0.851 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: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -250.375667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.375667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.375667 (E_RNA) where: Base-Base interactions energy: -163.902 where: short stacking energy: -76.436 Base-Backbone interact. energy: -0.193 local terms energy: -86.280733 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -22.303 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -226.644389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.644389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.644389 (E_RNA) where: Base-Base interactions energy: -146.963 where: short stacking energy: -65.022 Base-Backbone interact. energy: 0.036 local terms energy: -79.717662 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -229.504494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.504494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.504494 (E_RNA) where: Base-Base interactions energy: -149.756 where: short stacking energy: -55.088 Base-Backbone interact. energy: -0.481 local terms energy: -79.267922 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -244.919238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.919238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.919238 (E_RNA) where: Base-Base interactions energy: -157.519 where: short stacking energy: -79.748 Base-Backbone interact. energy: -1.065 local terms energy: -86.335461 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -182.360561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.360561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.360561 (E_RNA) where: Base-Base interactions energy: -108.199 where: short stacking energy: -48.376 Base-Backbone interact. energy: -0.357 local terms energy: -73.804742 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -11.341 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: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -118.317185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.317185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.317185 (E_RNA) where: Base-Base interactions energy: -51.024 where: short stacking energy: -41.812 Base-Backbone interact. energy: -0.302 local terms energy: -66.991516 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -6.765 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: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -99.067410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.067410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.067410 (E_RNA) where: Base-Base interactions energy: -33.071 where: short stacking energy: -25.856 Base-Backbone interact. energy: -0.379 local terms energy: -65.617344 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -95.870602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.870602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.870602 (E_RNA) where: Base-Base interactions energy: -35.676 where: short stacking energy: -34.447 Base-Backbone interact. energy: 0.843 local terms energy: -61.036940 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -6.729 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -103.714320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.714320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.714320 (E_RNA) where: Base-Base interactions energy: -34.567 where: short stacking energy: -22.710 Base-Backbone interact. energy: -0.063 local terms energy: -69.084836 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -7.513 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: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -118.310891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.310891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.310891 (E_RNA) where: Base-Base interactions energy: -54.015 where: short stacking energy: -33.870 Base-Backbone interact. energy: -0.281 local terms energy: -64.014486 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -246.937346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.937346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.937346 (E_RNA) where: Base-Base interactions energy: -156.957 where: short stacking energy: -75.300 Base-Backbone interact. energy: -0.257 local terms energy: -89.723202 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -21.918 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: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -250.272919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.272919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.272919 (E_RNA) where: Base-Base interactions energy: -156.871 where: short stacking energy: -59.138 Base-Backbone interact. energy: -0.239 local terms energy: -93.162991 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -20.905 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: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -234.370863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.370863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.370863 (E_RNA) where: Base-Base interactions energy: -163.775 where: short stacking energy: -73.867 Base-Backbone interact. energy: -0.239 local terms energy: -70.356765 where: bonds (distance) C4'-P energy: -8.536 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -17.905 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -216.453604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.453604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.453604 (E_RNA) where: Base-Base interactions energy: -140.802 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.421 local terms energy: -75.230436 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -9.824 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: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -209.595496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.595496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.595496 (E_RNA) where: Base-Base interactions energy: -128.213 where: short stacking energy: -60.779 Base-Backbone interact. energy: -0.854 local terms energy: -80.528711 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -14.930 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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -108.587612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.587612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.587612 (E_RNA) where: Base-Base interactions energy: -44.862 where: short stacking energy: -20.697 Base-Backbone interact. energy: -0.855 local terms energy: -62.870122 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -5.760 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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -102.839616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.839616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.839616 (E_RNA) where: Base-Base interactions energy: -32.061 where: short stacking energy: -29.752 Base-Backbone interact. energy: -0.077 local terms energy: -70.701030 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -3.204 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: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -96.326985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.326985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.326985 (E_RNA) where: Base-Base interactions energy: -35.906 where: short stacking energy: -32.714 Base-Backbone interact. energy: -0.153 local terms energy: -60.267392 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -3.050 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: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -89.503340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.503340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.503340 (E_RNA) where: Base-Base interactions energy: -37.130 where: short stacking energy: -26.806 Base-Backbone interact. energy: 3.410 local terms energy: -55.783508 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: 0.163 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -87.056743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.056743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.056743 (E_RNA) where: Base-Base interactions energy: -37.095 where: short stacking energy: -27.547 Base-Backbone interact. energy: -0.199 local terms energy: -49.762871 where: bonds (distance) C4'-P energy: -10.192 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -235.929909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.929909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.929909 (E_RNA) where: Base-Base interactions energy: -149.290 where: short stacking energy: -65.437 Base-Backbone interact. energy: 0.129 local terms energy: -86.768426 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -237.025250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.025250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.025250 (E_RNA) where: Base-Base interactions energy: -151.158 where: short stacking energy: -67.786 Base-Backbone interact. energy: -0.309 local terms energy: -85.558449 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -18.176 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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -229.742120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.742120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.742120 (E_RNA) where: Base-Base interactions energy: -153.926 where: short stacking energy: -65.297 Base-Backbone interact. energy: -1.118 local terms energy: -74.698395 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -14.259 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: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -223.987063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.987063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.987063 (E_RNA) where: Base-Base interactions energy: -146.689 where: short stacking energy: -52.281 Base-Backbone interact. energy: 0.936 local terms energy: -78.233564 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -217.837914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.837914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.837914 (E_RNA) where: Base-Base interactions energy: -141.882 where: short stacking energy: -61.961 Base-Backbone interact. energy: -1.202 local terms energy: -74.753772 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -13.204 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: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -104.710527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.710527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.710527 (E_RNA) where: Base-Base interactions energy: -41.642 where: short stacking energy: -28.352 Base-Backbone interact. energy: 0.504 local terms energy: -63.573456 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -4.549 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: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -102.789755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.789755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.789755 (E_RNA) where: Base-Base interactions energy: -43.891 where: short stacking energy: -32.847 Base-Backbone interact. energy: 0.645 local terms energy: -59.543439 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -5.949 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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -94.026854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.026854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.026854 (E_RNA) where: Base-Base interactions energy: -39.618 where: short stacking energy: -32.315 Base-Backbone interact. energy: -0.404 local terms energy: -54.005052 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -88.948780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.948780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.948780 (E_RNA) where: Base-Base interactions energy: -33.959 where: short stacking energy: -27.786 Base-Backbone interact. energy: -0.424 local terms energy: -54.565322 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -3.391 tors. eta vs tors. theta energy: -0.150 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -97.381450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.381450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.381450 (E_RNA) where: Base-Base interactions energy: -39.563 where: short stacking energy: -36.979 Base-Backbone interact. energy: -0.653 local terms energy: -57.164951 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -10.568 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -3.817 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: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -248.025558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.025558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.025558 (E_RNA) where: Base-Base interactions energy: -165.234 where: short stacking energy: -62.980 Base-Backbone interact. energy: 1.512 local terms energy: -84.303836 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -14.485 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: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -232.843571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.843571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.843571 (E_RNA) where: Base-Base interactions energy: -148.849 where: short stacking energy: -64.075 Base-Backbone interact. energy: -0.914 local terms energy: -83.080532 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -17.046 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: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -236.432359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.432359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.432359 (E_RNA) where: Base-Base interactions energy: -148.564 where: short stacking energy: -76.585 Base-Backbone interact. energy: -1.060 local terms energy: -86.808256 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -19.771 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: 50 Temperature: 1.050000 Total energy: -234.052378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.052378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.052378 (E_RNA) where: Base-Base interactions energy: -145.066 where: short stacking energy: -65.911 Base-Backbone interact. energy: -0.005 local terms energy: -88.981770 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -222.501549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.501549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.501549 (E_RNA) where: Base-Base interactions energy: -148.466 where: short stacking energy: -65.073 Base-Backbone interact. energy: -0.604 local terms energy: -73.432202 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -18.763 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: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -115.194703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.194703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.194703 (E_RNA) where: Base-Base interactions energy: -50.532 where: short stacking energy: -34.537 Base-Backbone interact. energy: -1.221 local terms energy: -63.441877 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -11.495 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -109.906839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.906839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.906839 (E_RNA) where: Base-Base interactions energy: -40.498 where: short stacking energy: -40.498 Base-Backbone interact. energy: -0.146 local terms energy: -69.261949 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -112.894151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.894151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.894151 (E_RNA) where: Base-Base interactions energy: -46.068 where: short stacking energy: -43.962 Base-Backbone interact. energy: -0.138 local terms energy: -66.687898 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -11.542 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: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -88.470074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.470074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.470074 (E_RNA) where: Base-Base interactions energy: -31.731 where: short stacking energy: -28.649 Base-Backbone interact. energy: -0.063 local terms energy: -56.675327 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: 0.449 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: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -86.595299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.595299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.595299 (E_RNA) where: Base-Base interactions energy: -33.055 where: short stacking energy: -26.065 Base-Backbone interact. energy: 2.317 local terms energy: -55.857851 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -262.193456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.193456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.193456 (E_RNA) where: Base-Base interactions energy: -178.240 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.067 local terms energy: -83.887022 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -13.623 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: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -227.890664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.890664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.890664 (E_RNA) where: Base-Base interactions energy: -156.787 where: short stacking energy: -58.270 Base-Backbone interact. energy: -0.399 local terms energy: -70.704653 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -11.726 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -227.516702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.516702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.516702 (E_RNA) where: Base-Base interactions energy: -141.996 where: short stacking energy: -53.181 Base-Backbone interact. energy: -1.543 local terms energy: -83.977528 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -233.603211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.603211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.603211 (E_RNA) where: Base-Base interactions energy: -153.458 where: short stacking energy: -72.156 Base-Backbone interact. energy: -0.957 local terms energy: -79.188402 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -216.553578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.553578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.553578 (E_RNA) where: Base-Base interactions energy: -142.371 where: short stacking energy: -67.036 Base-Backbone interact. energy: 1.015 local terms energy: -75.197381 where: bonds (distance) C4'-P energy: -10.168 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -14.245 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: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -119.485903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.485903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.485903 (E_RNA) where: Base-Base interactions energy: -59.198 where: short stacking energy: -41.898 Base-Backbone interact. energy: 0.041 local terms energy: -60.329569 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -108.367562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.367562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.367562 (E_RNA) where: Base-Base interactions energy: -48.408 where: short stacking energy: -26.020 Base-Backbone interact. energy: 1.996 local terms energy: -61.955825 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -92.928130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.928130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.928130 (E_RNA) where: Base-Base interactions energy: -33.139 where: short stacking energy: -32.986 Base-Backbone interact. energy: -0.109 local terms energy: -59.679942 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -94.212775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.212775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.212775 (E_RNA) where: Base-Base interactions energy: -39.185 where: short stacking energy: -33.329 Base-Backbone interact. energy: -0.506 local terms energy: -54.522155 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: 1.505 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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -97.930493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.930493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.930493 (E_RNA) where: Base-Base interactions energy: -31.983 where: short stacking energy: -31.611 Base-Backbone interact. energy: 0.547 local terms energy: -66.494621 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -7.808 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: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -239.549087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.549087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.549087 (E_RNA) where: Base-Base interactions energy: -155.434 where: short stacking energy: -65.582 Base-Backbone interact. energy: -0.515 local terms energy: -83.600046 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -243.967784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.967784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.967784 (E_RNA) where: Base-Base interactions energy: -156.185 where: short stacking energy: -68.781 Base-Backbone interact. energy: 0.338 local terms energy: -88.120636 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -16.731 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: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -227.901661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.901661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.901661 (E_RNA) where: Base-Base interactions energy: -145.827 where: short stacking energy: -64.008 Base-Backbone interact. energy: 1.063 local terms energy: -83.138241 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -17.909 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -217.966746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.966746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.966746 (E_RNA) where: Base-Base interactions energy: -139.810 where: short stacking energy: -58.091 Base-Backbone interact. energy: -0.248 local terms energy: -77.908774 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -220.853138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.853138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.853138 (E_RNA) where: Base-Base interactions energy: -141.684 where: short stacking energy: -69.528 Base-Backbone interact. energy: 2.470 local terms energy: -81.638433 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -14.720 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -121.637228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.637228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.637228 (E_RNA) where: Base-Base interactions energy: -51.683 where: short stacking energy: -35.156 Base-Backbone interact. energy: 1.376 local terms energy: -71.330314 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -8.980 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: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -106.419188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.419188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.419188 (E_RNA) where: Base-Base interactions energy: -43.147 where: short stacking energy: -34.636 Base-Backbone interact. energy: -0.318 local terms energy: -62.954444 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -2.461 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -95.320106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.320106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.320106 (E_RNA) where: Base-Base interactions energy: -38.482 where: short stacking energy: -21.846 Base-Backbone interact. energy: 0.665 local terms energy: -57.502725 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: 4.230 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: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -85.094631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.094631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.094631 (E_RNA) where: Base-Base interactions energy: -27.885 where: short stacking energy: -19.829 Base-Backbone interact. energy: 0.587 local terms energy: -57.796006 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: 3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -85.865168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.865168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.865168 (E_RNA) where: Base-Base interactions energy: -33.529 where: short stacking energy: -19.382 Base-Backbone interact. energy: 1.302 local terms energy: -53.637952 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -0.420 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: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -245.346410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.346410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.346410 (E_RNA) where: Base-Base interactions energy: -151.606 where: short stacking energy: -72.415 Base-Backbone interact. energy: -1.479 local terms energy: -92.261203 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -19.362 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: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -271.087781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.087781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.087781 (E_RNA) where: Base-Base interactions energy: -175.598 where: short stacking energy: -75.259 Base-Backbone interact. energy: -1.768 local terms energy: -93.721571 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -24.028 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: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -232.045583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.045583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.045583 (E_RNA) where: Base-Base interactions energy: -152.210 where: short stacking energy: -71.780 Base-Backbone interact. energy: -0.062 local terms energy: -79.772993 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -214.728962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.728962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.728962 (E_RNA) where: Base-Base interactions energy: -132.250 where: short stacking energy: -61.736 Base-Backbone interact. energy: -0.192 local terms energy: -82.286333 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -13.187 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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -219.764926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.764926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.764926 (E_RNA) where: Base-Base interactions energy: -130.044 where: short stacking energy: -64.235 Base-Backbone interact. energy: -0.059 local terms energy: -89.661698 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -19.853 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: 53 Temperature: 1.150000 Total energy: -131.837011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.837011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.837011 (E_RNA) where: Base-Base interactions energy: -60.387 where: short stacking energy: -41.218 Base-Backbone interact. energy: 0.979 local terms energy: -72.429693 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -10.424 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -108.901896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.901896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.901896 (E_RNA) where: Base-Base interactions energy: -45.552 where: short stacking energy: -30.251 Base-Backbone interact. energy: -1.080 local terms energy: -62.269488 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -99.130204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.130204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.130204 (E_RNA) where: Base-Base interactions energy: -41.628 where: short stacking energy: -23.411 Base-Backbone interact. energy: -0.467 local terms energy: -57.034594 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: 0.142 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: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -92.391006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.391006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.391006 (E_RNA) where: Base-Base interactions energy: -31.074 where: short stacking energy: -30.129 Base-Backbone interact. energy: -0.053 local terms energy: -61.264401 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -93.503223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.503223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.503223 (E_RNA) where: Base-Base interactions energy: -33.973 where: short stacking energy: -33.298 Base-Backbone interact. energy: -0.126 local terms energy: -59.403732 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -261.831412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.831412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.831412 (E_RNA) where: Base-Base interactions energy: -173.464 where: short stacking energy: -76.158 Base-Backbone interact. energy: -0.416 local terms energy: -87.951794 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -229.647674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.647674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.647674 (E_RNA) where: Base-Base interactions energy: -148.084 where: short stacking energy: -64.506 Base-Backbone interact. energy: -0.194 local terms energy: -81.369347 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -19.368 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: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -226.656017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.656017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.656017 (E_RNA) where: Base-Base interactions energy: -145.558 where: short stacking energy: -62.139 Base-Backbone interact. energy: -0.994 local terms energy: -80.104654 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -13.957 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -229.230171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.230171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.230171 (E_RNA) where: Base-Base interactions energy: -140.601 where: short stacking energy: -77.851 Base-Backbone interact. energy: -0.002 local terms energy: -88.627721 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -23.979 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: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -220.736424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.736424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.736424 (E_RNA) where: Base-Base interactions energy: -136.954 where: short stacking energy: -70.463 Base-Backbone interact. energy: -0.253 local terms energy: -83.529282 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -15.220 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: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -133.089893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.089893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.089893 (E_RNA) where: Base-Base interactions energy: -64.400 where: short stacking energy: -42.628 Base-Backbone interact. energy: -0.673 local terms energy: -68.016628 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -10.030 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -8.098 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: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -102.594985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.594985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.594985 (E_RNA) where: Base-Base interactions energy: -42.406 where: short stacking energy: -35.634 Base-Backbone interact. energy: -0.895 local terms energy: -59.293967 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -8.811 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: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -96.705376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.705376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.705376 (E_RNA) where: Base-Base interactions energy: -39.785 where: short stacking energy: -18.430 Base-Backbone interact. energy: -0.643 local terms energy: -56.276934 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -7.729 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: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -100.818194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.818194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.818194 (E_RNA) where: Base-Base interactions energy: -32.399 where: short stacking energy: -31.105 Base-Backbone interact. energy: -0.130 local terms energy: -68.288917 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -6.928 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: 54 Temperature: 1.350000 Total energy: -79.658343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.658343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.658343 (E_RNA) where: Base-Base interactions energy: -24.637 where: short stacking energy: -18.136 Base-Backbone interact. energy: -0.164 local terms energy: -54.857727 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: 3.798 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: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -275.146719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.146719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.146719 (E_RNA) where: Base-Base interactions energy: -183.521 where: short stacking energy: -72.917 Base-Backbone interact. energy: -0.675 local terms energy: -90.950964 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -23.968 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: 55 Temperature: 0.950000 Total energy: -215.050849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.050849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.050849 (E_RNA) where: Base-Base interactions energy: -132.601 where: short stacking energy: -65.240 Base-Backbone interact. energy: -0.837 local terms energy: -81.612716 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -221.549970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.549970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.549970 (E_RNA) where: Base-Base interactions energy: -140.526 where: short stacking energy: -67.694 Base-Backbone interact. energy: -0.419 local terms energy: -80.605074 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -224.416396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.416396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.416396 (E_RNA) where: Base-Base interactions energy: -143.612 where: short stacking energy: -65.106 Base-Backbone interact. energy: -0.112 local terms energy: -80.692631 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -215.656109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.656109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.656109 (E_RNA) where: Base-Base interactions energy: -140.905 where: short stacking energy: -67.004 Base-Backbone interact. energy: -0.413 local terms energy: -74.338144 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -20.717 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: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -119.675122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.675122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.675122 (E_RNA) where: Base-Base interactions energy: -51.429 where: short stacking energy: -26.558 Base-Backbone interact. energy: -1.225 local terms energy: -67.021036 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -104.423395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.423395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.423395 (E_RNA) where: Base-Base interactions energy: -36.520 where: short stacking energy: -35.540 Base-Backbone interact. energy: -0.028 local terms energy: -67.875813 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -3.794 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: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -92.963683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.963683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.963683 (E_RNA) where: Base-Base interactions energy: -24.269 where: short stacking energy: -24.269 Base-Backbone interact. energy: -0.123 local terms energy: -68.571743 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -13.505 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: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -90.116183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.116183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.116183 (E_RNA) where: Base-Base interactions energy: -30.134 where: short stacking energy: -30.134 Base-Backbone interact. energy: -0.308 local terms energy: -59.674078 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -3.743 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: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -99.710930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.710930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.710930 (E_RNA) where: Base-Base interactions energy: -47.028 where: short stacking energy: -28.765 Base-Backbone interact. energy: 1.636 local terms energy: -54.319672 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -268.216510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.216510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.216510 (E_RNA) where: Base-Base interactions energy: -168.509 where: short stacking energy: -66.992 Base-Backbone interact. energy: -1.836 local terms energy: -97.871209 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -24.981 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: 56 Temperature: 0.950000 Total energy: -225.237629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.237629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.237629 (E_RNA) where: Base-Base interactions energy: -145.289 where: short stacking energy: -64.984 Base-Backbone interact. energy: 0.801 local terms energy: -80.749577 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -12.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -239.238048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.238048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.238048 (E_RNA) where: Base-Base interactions energy: -152.538 where: short stacking energy: -66.858 Base-Backbone interact. energy: -0.011 local terms energy: -86.689127 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -18.883 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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -216.197006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.197006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.197006 (E_RNA) where: Base-Base interactions energy: -132.730 where: short stacking energy: -58.984 Base-Backbone interact. energy: -1.629 local terms energy: -81.838529 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -12.741 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: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -194.256997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.256997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.256997 (E_RNA) where: Base-Base interactions energy: -120.243 where: short stacking energy: -53.238 Base-Backbone interact. energy: 1.386 local terms energy: -75.399392 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -15.869 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: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -104.773991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.773991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.773991 (E_RNA) where: Base-Base interactions energy: -40.984 where: short stacking energy: -28.612 Base-Backbone interact. energy: -0.133 local terms energy: -63.657082 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -117.530174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.530174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.530174 (E_RNA) where: Base-Base interactions energy: -51.936 where: short stacking energy: -43.882 Base-Backbone interact. energy: -0.107 local terms energy: -65.487374 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -6.513 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: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -97.899390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.899390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.899390 (E_RNA) where: Base-Base interactions energy: -35.520 where: short stacking energy: -24.798 Base-Backbone interact. energy: -0.966 local terms energy: -61.413652 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -84.211708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.211708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.211708 (E_RNA) where: Base-Base interactions energy: -33.835 where: short stacking energy: -26.460 Base-Backbone interact. energy: 0.891 local terms energy: -51.267945 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -0.754 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: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -90.212024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.212024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.212024 (E_RNA) where: Base-Base interactions energy: -31.565 where: short stacking energy: -31.565 Base-Backbone interact. energy: -0.025 local terms energy: -58.621780 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -267.446414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.446414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.446414 (E_RNA) where: Base-Base interactions energy: -180.749 where: short stacking energy: -78.480 Base-Backbone interact. energy: 1.615 local terms energy: -88.311985 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -237.911668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.911668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.911668 (E_RNA) where: Base-Base interactions energy: -147.940 where: short stacking energy: -83.553 Base-Backbone interact. energy: -0.005 local terms energy: -89.966296 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -26.271 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -230.295425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.295425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.295425 (E_RNA) where: Base-Base interactions energy: -144.023 where: short stacking energy: -61.755 Base-Backbone interact. energy: -0.201 local terms energy: -86.071162 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -18.079 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: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -227.503128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.503128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.503128 (E_RNA) where: Base-Base interactions energy: -150.093 where: short stacking energy: -80.130 Base-Backbone interact. energy: 0.707 local terms energy: -78.118065 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -24.646 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: 57 Temperature: 1.100000 Total energy: -219.700806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.700806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.700806 (E_RNA) where: Base-Base interactions energy: -140.935 where: short stacking energy: -62.473 Base-Backbone interact. energy: -0.603 local terms energy: -78.162391 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -15.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -123.179918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.179918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.179918 (E_RNA) where: Base-Base interactions energy: -49.426 where: short stacking energy: -39.518 Base-Backbone interact. energy: 0.139 local terms energy: -73.892744 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -9.527 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -105.692743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.692743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.692743 (E_RNA) where: Base-Base interactions energy: -39.641 where: short stacking energy: -35.596 Base-Backbone interact. energy: -0.257 local terms energy: -65.795443 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -100.709739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.709739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.709739 (E_RNA) where: Base-Base interactions energy: -36.332 where: short stacking energy: -36.332 Base-Backbone interact. energy: -0.057 local terms energy: -64.320462 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -0.879 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: 57 Temperature: 1.300000 Total energy: -88.974485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.974485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.974485 (E_RNA) where: Base-Base interactions energy: -34.737 where: short stacking energy: -24.403 Base-Backbone interact. energy: 0.897 local terms energy: -55.134042 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: 3.117 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: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -84.034016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.034016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.034016 (E_RNA) where: Base-Base interactions energy: -29.179 where: short stacking energy: -29.179 Base-Backbone interact. energy: -0.097 local terms energy: -54.758032 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -2.571 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -263.277453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.277453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.277453 (E_RNA) where: Base-Base interactions energy: -168.499 where: short stacking energy: -66.347 Base-Backbone interact. energy: -0.792 local terms energy: -93.986557 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -246.036154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.036154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.036154 (E_RNA) where: Base-Base interactions energy: -157.138 where: short stacking energy: -77.690 Base-Backbone interact. energy: -0.230 local terms energy: -88.668283 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -222.624995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.624995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.624995 (E_RNA) where: Base-Base interactions energy: -139.040 where: short stacking energy: -72.831 Base-Backbone interact. energy: -0.452 local terms energy: -83.133061 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -223.202736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.202736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.202736 (E_RNA) where: Base-Base interactions energy: -154.734 where: short stacking energy: -66.296 Base-Backbone interact. energy: 0.209 local terms energy: -68.676930 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -5.060 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -217.657728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.657728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.657728 (E_RNA) where: Base-Base interactions energy: -140.084 where: short stacking energy: -57.270 Base-Backbone interact. energy: -0.242 local terms energy: -77.331436 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -113.248027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.248027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.248027 (E_RNA) where: Base-Base interactions energy: -46.933 where: short stacking energy: -32.348 Base-Backbone interact. energy: -0.137 local terms energy: -66.178277 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: 0.652 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: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -103.482751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.482751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.482751 (E_RNA) where: Base-Base interactions energy: -45.473 where: short stacking energy: -32.446 Base-Backbone interact. energy: 0.604 local terms energy: -58.613783 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -1.636 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: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -94.248569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.248569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.248569 (E_RNA) where: Base-Base interactions energy: -39.673 where: short stacking energy: -35.913 Base-Backbone interact. energy: -0.191 local terms energy: -54.384160 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -1.527 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -102.398219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.398219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.398219 (E_RNA) where: Base-Base interactions energy: -44.287 where: short stacking energy: -28.691 Base-Backbone interact. energy: -0.106 local terms energy: -58.004824 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -9.617 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: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -89.476324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.476324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.476324 (E_RNA) where: Base-Base interactions energy: -33.993 where: short stacking energy: -31.392 Base-Backbone interact. energy: -0.102 local terms energy: -55.381938 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -9.024 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: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -266.934277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.934277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.934277 (E_RNA) where: Base-Base interactions energy: -168.744 where: short stacking energy: -76.625 Base-Backbone interact. energy: -2.419 local terms energy: -95.771077 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -23.742 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: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -252.017727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.017727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.017727 (E_RNA) where: Base-Base interactions energy: -162.857 where: short stacking energy: -70.059 Base-Backbone interact. energy: -0.004 local terms energy: -89.157367 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -21.102 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: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -217.410513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.410513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.410513 (E_RNA) where: Base-Base interactions energy: -132.620 where: short stacking energy: -59.748 Base-Backbone interact. energy: 0.852 local terms energy: -85.642593 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -224.356551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.356551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.356551 (E_RNA) where: Base-Base interactions energy: -137.931 where: short stacking energy: -58.087 Base-Backbone interact. energy: 0.067 local terms energy: -86.493180 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -16.011 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: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -208.744298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.744298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.744298 (E_RNA) where: Base-Base interactions energy: -135.715 where: short stacking energy: -57.377 Base-Backbone interact. energy: -1.344 local terms energy: -71.684993 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -122.103732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.103732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.103732 (E_RNA) where: Base-Base interactions energy: -54.248 where: short stacking energy: -42.508 Base-Backbone interact. energy: -0.106 local terms energy: -67.749115 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -103.020645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.020645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.020645 (E_RNA) where: Base-Base interactions energy: -39.774 where: short stacking energy: -33.244 Base-Backbone interact. energy: -0.107 local terms energy: -63.140298 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -102.289424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.289424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.289424 (E_RNA) where: Base-Base interactions energy: -49.304 where: short stacking energy: -27.194 Base-Backbone interact. energy: -0.270 local terms energy: -52.715509 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: 0.999 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -94.131826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.131826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.131826 (E_RNA) where: Base-Base interactions energy: -35.815 where: short stacking energy: -28.582 Base-Backbone interact. energy: -1.099 local terms energy: -57.217483 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -8.804 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -0.038 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: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -89.900264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.900264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.900264 (E_RNA) where: Base-Base interactions energy: -29.830 where: short stacking energy: -29.830 Base-Backbone interact. energy: 0.303 local terms energy: -60.373901 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -5.080 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: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -261.643507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.643507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.643507 (E_RNA) where: Base-Base interactions energy: -170.690 where: short stacking energy: -75.663 Base-Backbone interact. energy: -0.006 local terms energy: -90.946931 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -24.976 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: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -270.770836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.770836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.770836 (E_RNA) where: Base-Base interactions energy: -177.358 where: short stacking energy: -80.521 Base-Backbone interact. energy: 0.806 local terms energy: -94.219302 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -22.247 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: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -245.690645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.690645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.690645 (E_RNA) where: Base-Base interactions energy: -170.405 where: short stacking energy: -58.255 Base-Backbone interact. energy: -0.987 local terms energy: -74.299606 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -14.231 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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -219.626617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.626617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.626617 (E_RNA) where: Base-Base interactions energy: -140.164 where: short stacking energy: -66.284 Base-Backbone interact. energy: -0.212 local terms energy: -79.251291 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -14.462 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: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -210.431495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.431495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.431495 (E_RNA) where: Base-Base interactions energy: -133.105 where: short stacking energy: -53.576 Base-Backbone interact. energy: -0.321 local terms energy: -77.004838 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -107.369112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.369112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.369112 (E_RNA) where: Base-Base interactions energy: -38.205 where: short stacking energy: -37.414 Base-Backbone interact. energy: -0.142 local terms energy: -69.022267 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -11.953 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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -101.758772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.758772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.758772 (E_RNA) where: Base-Base interactions energy: -37.470 where: short stacking energy: -26.982 Base-Backbone interact. energy: 0.374 local terms energy: -64.663109 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: 1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -100.490114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.490114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.490114 (E_RNA) where: Base-Base interactions energy: -44.674 where: short stacking energy: -32.788 Base-Backbone interact. energy: 0.134 local terms energy: -55.950050 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -3.327 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: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -95.190436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.190436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.190436 (E_RNA) where: Base-Base interactions energy: -29.371 where: short stacking energy: -25.716 Base-Backbone interact. energy: 0.244 local terms energy: -66.063921 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -3.323 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: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -78.444939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.444939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.444939 (E_RNA) where: Base-Base interactions energy: -23.717 where: short stacking energy: -14.846 Base-Backbone interact. energy: -0.352 local terms energy: -54.375863 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -10.789 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: 4.576 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: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -259.341903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.341903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.341903 (E_RNA) where: Base-Base interactions energy: -166.540 where: short stacking energy: -83.074 Base-Backbone interact. energy: -0.303 local terms energy: -92.498581 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -23.409 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: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -247.228247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.228247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.228247 (E_RNA) where: Base-Base interactions energy: -162.659 where: short stacking energy: -68.702 Base-Backbone interact. energy: -0.627 local terms energy: -83.942574 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -12.952 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: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -237.280695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.280695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.280695 (E_RNA) where: Base-Base interactions energy: -154.223 where: short stacking energy: -59.524 Base-Backbone interact. energy: -0.265 local terms energy: -82.793288 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -221.958733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.958733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.958733 (E_RNA) where: Base-Base interactions energy: -134.957 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.569 local terms energy: -86.432470 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -216.381490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.381490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.381490 (E_RNA) where: Base-Base interactions energy: -144.705 where: short stacking energy: -57.638 Base-Backbone interact. energy: -0.243 local terms energy: -71.433885 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -13.475 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: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -108.515002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.515002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.515002 (E_RNA) where: Base-Base interactions energy: -39.584 where: short stacking energy: -38.622 Base-Backbone interact. energy: -0.074 local terms energy: -68.857116 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -104.993800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.993800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.993800 (E_RNA) where: Base-Base interactions energy: -40.256 where: short stacking energy: -40.256 Base-Backbone interact. energy: -1.111 local terms energy: -63.626542 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -10.558 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: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -108.668212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.668212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.668212 (E_RNA) where: Base-Base interactions energy: -55.241 where: short stacking energy: -46.637 Base-Backbone interact. energy: 1.256 local terms energy: -54.682895 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -112.523161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.523161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.523161 (E_RNA) where: Base-Base interactions energy: -53.586 where: short stacking energy: -31.173 Base-Backbone interact. energy: 0.083 local terms energy: -59.020625 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: 1.992 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: 61 Temperature: 1.350000 Total energy: -80.991761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.991761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.991761 (E_RNA) where: Base-Base interactions energy: -20.465 where: short stacking energy: -23.182 Base-Backbone interact. energy: 0.315 local terms energy: -60.840987 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: 3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -256.643045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.643045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.643045 (E_RNA) where: Base-Base interactions energy: -161.805 where: short stacking energy: -78.050 Base-Backbone interact. energy: -0.013 local terms energy: -94.825464 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -24.033 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -249.136765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.136765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.136765 (E_RNA) where: Base-Base interactions energy: -161.079 where: short stacking energy: -76.309 Base-Backbone interact. energy: 0.156 local terms energy: -88.213478 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -20.456 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: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -245.081912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.081912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.081912 (E_RNA) where: Base-Base interactions energy: -167.217 where: short stacking energy: -66.993 Base-Backbone interact. energy: -0.430 local terms energy: -77.434755 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -222.907281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.907281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.907281 (E_RNA) where: Base-Base interactions energy: -145.166 where: short stacking energy: -51.264 Base-Backbone interact. energy: 1.429 local terms energy: -79.169660 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -13.324 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -200.188218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.188218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.188218 (E_RNA) where: Base-Base interactions energy: -126.683 where: short stacking energy: -48.821 Base-Backbone interact. energy: -1.239 local terms energy: -72.265918 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -13.511 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: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -109.479532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.479532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.479532 (E_RNA) where: Base-Base interactions energy: -46.147 where: short stacking energy: -39.441 Base-Backbone interact. energy: -0.782 local terms energy: -62.550707 where: bonds (distance) C4'-P energy: -9.086 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -12.041 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -106.964373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.964373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.964373 (E_RNA) where: Base-Base interactions energy: -47.364 where: short stacking energy: -42.356 Base-Backbone interact. energy: -0.130 local terms energy: -59.469893 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -6.931 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: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -91.781151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.781151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.781151 (E_RNA) where: Base-Base interactions energy: -37.371 where: short stacking energy: -33.599 Base-Backbone interact. energy: -0.217 local terms energy: -54.193545 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: 2.118 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: 62 Temperature: 1.300000 Total energy: -85.945654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.945654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.945654 (E_RNA) where: Base-Base interactions energy: -24.229 where: short stacking energy: -17.049 Base-Backbone interact. energy: -0.188 local terms energy: -61.528441 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -10.384 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -4.455 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: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -77.489398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.489398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.489398 (E_RNA) where: Base-Base interactions energy: -24.113 where: short stacking energy: -24.113 Base-Backbone interact. energy: -0.128 local terms energy: -53.247536 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -2.782 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: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -259.888049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.888049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.888049 (E_RNA) where: Base-Base interactions energy: -172.823 where: short stacking energy: -77.378 Base-Backbone interact. energy: -0.016 local terms energy: -87.049302 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -270.542654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.542654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.542654 (E_RNA) where: Base-Base interactions energy: -181.217 where: short stacking energy: -77.376 Base-Backbone interact. energy: -0.613 local terms energy: -88.711777 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -21.224 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: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -240.249015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.249015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.249015 (E_RNA) where: Base-Base interactions energy: -156.199 where: short stacking energy: -72.965 Base-Backbone interact. energy: -0.130 local terms energy: -83.920174 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -19.643 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: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -218.850442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.850442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.850442 (E_RNA) where: Base-Base interactions energy: -139.099 where: short stacking energy: -64.951 Base-Backbone interact. energy: -0.140 local terms energy: -79.610759 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -191.735821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.735821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.735821 (E_RNA) where: Base-Base interactions energy: -115.234 where: short stacking energy: -42.331 Base-Backbone interact. energy: -2.081 local terms energy: -74.421710 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -11.355 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: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -107.682050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.682050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.682050 (E_RNA) where: Base-Base interactions energy: -50.285 where: short stacking energy: -41.641 Base-Backbone interact. energy: -0.842 local terms energy: -56.554527 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -5.648 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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -105.557138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.557138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.557138 (E_RNA) where: Base-Base interactions energy: -46.912 where: short stacking energy: -40.363 Base-Backbone interact. energy: -0.201 local terms energy: -58.444623 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -5.504 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: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -99.772933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.772933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.772933 (E_RNA) where: Base-Base interactions energy: -43.572 where: short stacking energy: -31.771 Base-Backbone interact. energy: -0.296 local terms energy: -55.905060 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -1.416 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: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -91.111200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.111200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.111200 (E_RNA) where: Base-Base interactions energy: -29.221 where: short stacking energy: -28.288 Base-Backbone interact. energy: -0.165 local terms energy: -61.725098 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -82.141508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.141508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.141508 (E_RNA) where: Base-Base interactions energy: -29.720 where: short stacking energy: -25.640 Base-Backbone interact. energy: -0.089 local terms energy: -52.332384 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -272.866931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.866931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.866931 (E_RNA) where: Base-Base interactions energy: -186.735 where: short stacking energy: -73.337 Base-Backbone interact. energy: -1.009 local terms energy: -85.123128 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -21.346 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: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -258.492938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.492938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.492938 (E_RNA) where: Base-Base interactions energy: -166.201 where: short stacking energy: -73.776 Base-Backbone interact. energy: -0.007 local terms energy: -92.284213 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -14.426 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: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -231.934335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.934335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.934335 (E_RNA) where: Base-Base interactions energy: -151.424 where: short stacking energy: -71.849 Base-Backbone interact. energy: -0.080 local terms energy: -80.430026 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -16.333 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -212.164416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.164416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.164416 (E_RNA) where: Base-Base interactions energy: -129.643 where: short stacking energy: -63.113 Base-Backbone interact. energy: -0.524 local terms energy: -81.997376 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -12.716 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: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -195.863277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.863277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.863277 (E_RNA) where: Base-Base interactions energy: -138.982 where: short stacking energy: -53.688 Base-Backbone interact. energy: -0.433 local terms energy: -56.447676 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -10.194 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -6.179 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: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -127.907783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.907783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.907783 (E_RNA) where: Base-Base interactions energy: -64.886 where: short stacking energy: -42.224 Base-Backbone interact. energy: 2.260 local terms energy: -65.281850 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -105.053075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.053075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.053075 (E_RNA) where: Base-Base interactions energy: -37.777 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.118 local terms energy: -67.157791 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -10.801 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: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -107.907883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.907883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.907883 (E_RNA) where: Base-Base interactions energy: -48.611 where: short stacking energy: -41.177 Base-Backbone interact. energy: 0.003 local terms energy: -59.299859 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -10.391 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -8.172 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: 64 Temperature: 1.300000 Total energy: -94.606846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.606846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.606846 (E_RNA) where: Base-Base interactions energy: -34.697 where: short stacking energy: -27.974 Base-Backbone interact. energy: 0.576 local terms energy: -60.485857 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -1.497 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: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -86.247488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.247488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.247488 (E_RNA) where: Base-Base interactions energy: -22.898 where: short stacking energy: -22.898 Base-Backbone interact. energy: -0.045 local terms energy: -63.304775 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -268.688873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.688873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.688873 (E_RNA) where: Base-Base interactions energy: -172.622 where: short stacking energy: -69.977 Base-Backbone interact. energy: -0.460 local terms energy: -95.606841 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -22.473 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: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -248.755259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.755259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.755259 (E_RNA) where: Base-Base interactions energy: -165.195 where: short stacking energy: -75.188 Base-Backbone interact. energy: -3.163 local terms energy: -80.397306 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -19.824 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: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -259.787253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.787253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.787253 (E_RNA) where: Base-Base interactions energy: -167.903 where: short stacking energy: -68.956 Base-Backbone interact. energy: -0.006 local terms energy: -91.877818 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -203.635533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.635533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.635533 (E_RNA) where: Base-Base interactions energy: -140.466 where: short stacking energy: -58.006 Base-Backbone interact. energy: -0.897 local terms energy: -62.272570 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -8.614 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: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -182.396204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.396204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.396204 (E_RNA) where: Base-Base interactions energy: -104.840 where: short stacking energy: -56.204 Base-Backbone interact. energy: -0.372 local terms energy: -77.183976 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -15.581 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: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -108.774872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.774872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.774872 (E_RNA) where: Base-Base interactions energy: -49.081 where: short stacking energy: -48.266 Base-Backbone interact. energy: -0.199 local terms energy: -59.494252 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -5.110 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: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -113.341590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.341590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.341590 (E_RNA) where: Base-Base interactions energy: -58.145 where: short stacking energy: -35.112 Base-Backbone interact. energy: -0.721 local terms energy: -54.475159 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -2.021 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -95.370813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.370813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.370813 (E_RNA) where: Base-Base interactions energy: -31.006 where: short stacking energy: -26.951 Base-Backbone interact. energy: -0.164 local terms energy: -64.201077 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -4.676 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: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -81.988244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.988244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.988244 (E_RNA) where: Base-Base interactions energy: -22.724 where: short stacking energy: -21.240 Base-Backbone interact. energy: -0.214 local terms energy: -59.050691 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -89.776588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.776588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.776588 (E_RNA) where: Base-Base interactions energy: -42.389 where: short stacking energy: -14.614 Base-Backbone interact. energy: -0.902 local terms energy: -46.485235 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: 3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -267.813782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.813782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.813782 (E_RNA) where: Base-Base interactions energy: -179.250 where: short stacking energy: -74.335 Base-Backbone interact. energy: -0.233 local terms energy: -88.331606 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -258.509403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.509403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.509403 (E_RNA) where: Base-Base interactions energy: -183.839 where: short stacking energy: -79.882 Base-Backbone interact. energy: -0.138 local terms energy: -74.532916 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -15.885 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: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -232.001267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.001267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.001267 (E_RNA) where: Base-Base interactions energy: -154.604 where: short stacking energy: -70.709 Base-Backbone interact. energy: -0.311 local terms energy: -77.087060 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -227.713200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.713200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.713200 (E_RNA) where: Base-Base interactions energy: -146.060 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.010 local terms energy: -81.642922 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -15.807 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: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -198.989884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.989884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.989884 (E_RNA) where: Base-Base interactions energy: -126.712 where: short stacking energy: -59.383 Base-Backbone interact. energy: -0.394 local terms energy: -71.884183 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -11.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -105.233600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.233600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.233600 (E_RNA) where: Base-Base interactions energy: -37.411 where: short stacking energy: -36.254 Base-Backbone interact. energy: 0.439 local terms energy: -68.261328 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -8.641 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: 66 Temperature: 1.200000 Total energy: -97.632971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.632971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.632971 (E_RNA) where: Base-Base interactions energy: -41.696 where: short stacking energy: -40.503 Base-Backbone interact. energy: -0.371 local terms energy: -55.565139 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -11.919 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: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -92.896381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.896381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.896381 (E_RNA) where: Base-Base interactions energy: -27.390 where: short stacking energy: -16.105 Base-Backbone interact. energy: -0.298 local terms energy: -65.208649 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -3.242 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: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -86.423221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.423221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.423221 (E_RNA) where: Base-Base interactions energy: -26.500 where: short stacking energy: -25.626 Base-Backbone interact. energy: -0.098 local terms energy: -59.824630 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -100.795545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.795545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.795545 (E_RNA) where: Base-Base interactions energy: -27.022 where: short stacking energy: -25.100 Base-Backbone interact. energy: -0.085 local terms energy: -73.687967 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -5.396 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: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -261.953852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.953852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.953852 (E_RNA) where: Base-Base interactions energy: -172.319 where: short stacking energy: -72.992 Base-Backbone interact. energy: -0.719 local terms energy: -88.916024 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -261.686814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.686814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.686814 (E_RNA) where: Base-Base interactions energy: -172.302 where: short stacking energy: -70.640 Base-Backbone interact. energy: 0.123 local terms energy: -89.507110 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -22.990 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -219.595935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.595935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.595935 (E_RNA) where: Base-Base interactions energy: -144.612 where: short stacking energy: -58.655 Base-Backbone interact. energy: -0.482 local terms energy: -74.502269 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -12.844 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: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -206.597561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.597561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.597561 (E_RNA) where: Base-Base interactions energy: -131.861 where: short stacking energy: -66.698 Base-Backbone interact. energy: 0.459 local terms energy: -75.195446 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -201.688453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.688453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.688453 (E_RNA) where: Base-Base interactions energy: -123.125 where: short stacking energy: -56.520 Base-Backbone interact. energy: 1.340 local terms energy: -79.902867 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -11.422 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: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -99.694290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.694290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.694290 (E_RNA) where: Base-Base interactions energy: -39.483 where: short stacking energy: -34.081 Base-Backbone interact. energy: -0.342 local terms energy: -59.870006 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -1.528 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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -103.139303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.139303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.139303 (E_RNA) where: Base-Base interactions energy: -47.356 where: short stacking energy: -36.030 Base-Backbone interact. energy: 0.998 local terms energy: -56.781183 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -96.415806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.415806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.415806 (E_RNA) where: Base-Base interactions energy: -44.168 where: short stacking energy: -38.804 Base-Backbone interact. energy: 2.517 local terms energy: -54.765420 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -4.655 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: 67 Temperature: 1.300000 Total energy: -97.158501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.158501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.158501 (E_RNA) where: Base-Base interactions energy: -37.908 where: short stacking energy: -36.876 Base-Backbone interact. energy: -0.062 local terms energy: -59.188583 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -8.747 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: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -94.155339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.155339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.155339 (E_RNA) where: Base-Base interactions energy: -34.293 where: short stacking energy: -31.524 Base-Backbone interact. energy: -0.137 local terms energy: -59.725679 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -270.288745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.288745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.288745 (E_RNA) where: Base-Base interactions energy: -183.943 where: short stacking energy: -69.020 Base-Backbone interact. energy: 0.651 local terms energy: -86.996118 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -21.084 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: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -259.451852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.451852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.451852 (E_RNA) where: Base-Base interactions energy: -175.241 where: short stacking energy: -68.883 Base-Backbone interact. energy: -0.384 local terms energy: -83.827039 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -223.918400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.918400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.918400 (E_RNA) where: Base-Base interactions energy: -146.715 where: short stacking energy: -64.729 Base-Backbone interact. energy: 0.461 local terms energy: -77.664303 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -16.057 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: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -222.973489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.973489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.973489 (E_RNA) where: Base-Base interactions energy: -147.069 where: short stacking energy: -66.260 Base-Backbone interact. energy: -0.034 local terms energy: -75.870894 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -20.198 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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -187.759804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.759804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.759804 (E_RNA) where: Base-Base interactions energy: -101.888 where: short stacking energy: -49.314 Base-Backbone interact. energy: -0.008 local terms energy: -85.864169 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -115.044423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.044423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.044423 (E_RNA) where: Base-Base interactions energy: -49.145 where: short stacking energy: -40.072 Base-Backbone interact. energy: -0.163 local terms energy: -65.736534 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -6.818 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -104.593299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.593299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.593299 (E_RNA) where: Base-Base interactions energy: -43.866 where: short stacking energy: -42.399 Base-Backbone interact. energy: -0.243 local terms energy: -60.484513 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -7.964 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: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -107.187539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.187539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.187539 (E_RNA) where: Base-Base interactions energy: -39.248 where: short stacking energy: -39.248 Base-Backbone interact. energy: -0.918 local terms energy: -67.021348 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -11.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -80.762617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.762617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.762617 (E_RNA) where: Base-Base interactions energy: -19.430 where: short stacking energy: -18.643 Base-Backbone interact. energy: 0.286 local terms energy: -61.618489 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -0.825 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: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -81.492365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.492365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.492365 (E_RNA) where: Base-Base interactions energy: -32.110 where: short stacking energy: -14.167 Base-Backbone interact. energy: -0.174 local terms energy: -49.208733 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: 7.471 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: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -258.007374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.007374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.007374 (E_RNA) where: Base-Base interactions energy: -172.473 where: short stacking energy: -68.038 Base-Backbone interact. energy: -0.127 local terms energy: -85.407501 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -17.063 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: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -255.934880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.934880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.934880 (E_RNA) where: Base-Base interactions energy: -177.136 where: short stacking energy: -69.198 Base-Backbone interact. energy: -0.772 local terms energy: -78.026811 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -214.804384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.804384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.804384 (E_RNA) where: Base-Base interactions energy: -135.897 where: short stacking energy: -56.026 Base-Backbone interact. energy: 1.695 local terms energy: -80.602925 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -243.899961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.899961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.899961 (E_RNA) where: Base-Base interactions energy: -156.791 where: short stacking energy: -70.181 Base-Backbone interact. energy: -0.040 local terms energy: -87.068808 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -197.826882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.826882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.826882 (E_RNA) where: Base-Base interactions energy: -118.257 where: short stacking energy: -71.511 Base-Backbone interact. energy: -0.002 local terms energy: -79.567405 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -95.662503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.662503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.662503 (E_RNA) where: Base-Base interactions energy: -34.965 where: short stacking energy: -29.420 Base-Backbone interact. energy: -0.210 local terms energy: -60.486858 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -6.099 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: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -107.664178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.664178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.664178 (E_RNA) where: Base-Base interactions energy: -48.541 where: short stacking energy: -37.783 Base-Backbone interact. energy: -0.358 local terms energy: -58.765253 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -9.020 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: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -95.612837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.612837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.612837 (E_RNA) where: Base-Base interactions energy: -35.489 where: short stacking energy: -34.149 Base-Backbone interact. energy: -0.134 local terms energy: -59.989958 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: 0.374 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: 69 Temperature: 1.300000 Total energy: -104.416651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.416651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.416651 (E_RNA) where: Base-Base interactions energy: -41.747 where: short stacking energy: -39.844 Base-Backbone interact. energy: -0.024 local terms energy: -62.645364 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -8.240 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: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -80.907680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.907680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.907680 (E_RNA) where: Base-Base interactions energy: -23.076 where: short stacking energy: -19.926 Base-Backbone interact. energy: 0.462 local terms energy: -58.294051 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: 5.477 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: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -273.787970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.787970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.787970 (E_RNA) where: Base-Base interactions energy: -181.237 where: short stacking energy: -81.334 Base-Backbone interact. energy: -0.883 local terms energy: -91.667856 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -21.396 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: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -256.225430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.225430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.225430 (E_RNA) where: Base-Base interactions energy: -175.224 where: short stacking energy: -76.486 Base-Backbone interact. energy: -0.815 local terms energy: -80.186772 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -252.816962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.816962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.816962 (E_RNA) where: Base-Base interactions energy: -158.642 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.395 local terms energy: -93.780036 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -22.132 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: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -209.571567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.571567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.571567 (E_RNA) where: Base-Base interactions energy: -129.862 where: short stacking energy: -50.005 Base-Backbone interact. energy: -0.358 local terms energy: -79.351895 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -15.144 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: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -176.090416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.090416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.090416 (E_RNA) where: Base-Base interactions energy: -101.930 where: short stacking energy: -50.333 Base-Backbone interact. energy: -0.140 local terms energy: -74.019811 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -11.064 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: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -109.718282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.718282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.718282 (E_RNA) where: Base-Base interactions energy: -43.303 where: short stacking energy: -34.519 Base-Backbone interact. energy: -0.770 local terms energy: -65.644972 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -109.444801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.444801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.444801 (E_RNA) where: Base-Base interactions energy: -48.351 where: short stacking energy: -46.048 Base-Backbone interact. energy: -0.124 local terms energy: -60.969112 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -10.015 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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -89.906082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.906082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.906082 (E_RNA) where: Base-Base interactions energy: -30.663 where: short stacking energy: -28.493 Base-Backbone interact. energy: 0.518 local terms energy: -59.760728 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: 1.224 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: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -98.366346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.366346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.366346 (E_RNA) where: Base-Base interactions energy: -26.912 where: short stacking energy: -21.505 Base-Backbone interact. energy: -0.134 local terms energy: -71.320516 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -83.105345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.105345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.105345 (E_RNA) where: Base-Base interactions energy: -30.496 where: short stacking energy: -29.994 Base-Backbone interact. energy: -0.138 local terms energy: -52.471129 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -4.123 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -265.970598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.970598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.970598 (E_RNA) where: Base-Base interactions energy: -175.557 where: short stacking energy: -70.085 Base-Backbone interact. energy: -0.052 local terms energy: -90.361808 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -20.620 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -259.610655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.610655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.610655 (E_RNA) where: Base-Base interactions energy: -175.609 where: short stacking energy: -74.721 Base-Backbone interact. energy: -0.511 local terms energy: -83.490455 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -243.471054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.471054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.471054 (E_RNA) where: Base-Base interactions energy: -154.852 where: short stacking energy: -66.082 Base-Backbone interact. energy: -0.698 local terms energy: -87.921585 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -200.210964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.210964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.210964 (E_RNA) where: Base-Base interactions energy: -122.992 where: short stacking energy: -70.446 Base-Backbone interact. energy: -0.544 local terms energy: -76.674930 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -206.412704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.412704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.412704 (E_RNA) where: Base-Base interactions energy: -131.465 where: short stacking energy: -57.806 Base-Backbone interact. energy: -0.899 local terms energy: -74.048829 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -17.842 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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -130.178428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.178428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.178428 (E_RNA) where: Base-Base interactions energy: -59.958 where: short stacking energy: -31.965 Base-Backbone interact. energy: 0.283 local terms energy: -70.502814 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -5.053 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: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -108.135615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.135615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.135615 (E_RNA) where: Base-Base interactions energy: -41.683 where: short stacking energy: -42.214 Base-Backbone interact. energy: -0.060 local terms energy: -66.393227 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -9.968 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: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -93.965613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.965613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.965613 (E_RNA) where: Base-Base interactions energy: -31.339 where: short stacking energy: -26.543 Base-Backbone interact. energy: -0.192 local terms energy: -62.435088 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -93.434719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.434719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.434719 (E_RNA) where: Base-Base interactions energy: -36.961 where: short stacking energy: -23.871 Base-Backbone interact. energy: 0.815 local terms energy: -57.289159 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: 2.862 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: 71 Temperature: 1.350000 Total energy: -93.389525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.389525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.389525 (E_RNA) where: Base-Base interactions energy: -34.690 where: short stacking energy: -29.589 Base-Backbone interact. energy: -0.887 local terms energy: -57.812381 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -4.851 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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -255.270796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.270796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.270796 (E_RNA) where: Base-Base interactions energy: -159.410 where: short stacking energy: -69.525 Base-Backbone interact. energy: -1.251 local terms energy: -94.609977 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -19.680 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: 72 Temperature: 0.950000 Total energy: -269.880551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.880551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.880551 (E_RNA) where: Base-Base interactions energy: -187.049 where: short stacking energy: -78.364 Base-Backbone interact. energy: -0.395 local terms energy: -82.436667 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -16.760 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: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -237.845158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.845158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.845158 (E_RNA) where: Base-Base interactions energy: -147.000 where: short stacking energy: -67.737 Base-Backbone interact. energy: 1.015 local terms energy: -91.859814 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -191.341786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.341786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.341786 (E_RNA) where: Base-Base interactions energy: -102.644 where: short stacking energy: -62.013 Base-Backbone interact. energy: -0.217 local terms energy: -88.481198 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -217.271130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.271130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.271130 (E_RNA) where: Base-Base interactions energy: -141.411 where: short stacking energy: -56.635 Base-Backbone interact. energy: -0.036 local terms energy: -75.824013 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -17.005 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: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -151.963326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.963326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.963326 (E_RNA) where: Base-Base interactions energy: -82.258 where: short stacking energy: -45.807 Base-Backbone interact. energy: -0.304 local terms energy: -69.401680 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -107.813911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.813911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.813911 (E_RNA) where: Base-Base interactions energy: -35.321 where: short stacking energy: -35.321 Base-Backbone interact. energy: -0.030 local terms energy: -72.462531 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -101.842803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.842803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.842803 (E_RNA) where: Base-Base interactions energy: -44.245 where: short stacking energy: -24.615 Base-Backbone interact. energy: -0.223 local terms energy: -57.375702 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: 1.178 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: 72 Temperature: 1.300000 Total energy: -93.385794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.385794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.385794 (E_RNA) where: Base-Base interactions energy: -24.707 where: short stacking energy: -23.403 Base-Backbone interact. energy: -0.152 local terms energy: -68.526763 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -6.033 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: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -82.510589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.510589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.510589 (E_RNA) where: Base-Base interactions energy: -23.045 where: short stacking energy: -22.090 Base-Backbone interact. energy: -0.348 local terms energy: -59.117541 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: 1.797 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: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -255.725346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.725346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.725346 (E_RNA) where: Base-Base interactions energy: -172.254 where: short stacking energy: -76.286 Base-Backbone interact. energy: -0.259 local terms energy: -83.212150 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -243.815394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.815394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.815394 (E_RNA) where: Base-Base interactions energy: -150.304 where: short stacking energy: -72.839 Base-Backbone interact. energy: -0.110 local terms energy: -93.401686 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -23.222 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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -265.019709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.019709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.019709 (E_RNA) where: Base-Base interactions energy: -169.089 where: short stacking energy: -81.451 Base-Backbone interact. energy: -0.435 local terms energy: -95.495402 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -22.986 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -184.825634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.825634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.825634 (E_RNA) where: Base-Base interactions energy: -105.465 where: short stacking energy: -50.136 Base-Backbone interact. energy: -0.132 local terms energy: -79.228450 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -14.197 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: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -180.471455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.471455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.471455 (E_RNA) where: Base-Base interactions energy: -105.250 where: short stacking energy: -53.295 Base-Backbone interact. energy: -1.073 local terms energy: -74.148688 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -118.846993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.846993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.846993 (E_RNA) where: Base-Base interactions energy: -41.990 where: short stacking energy: -41.093 Base-Backbone interact. energy: -0.022 local terms energy: -76.835271 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -10.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -104.281333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.281333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.281333 (E_RNA) where: Base-Base interactions energy: -54.106 where: short stacking energy: -36.380 Base-Backbone interact. energy: -0.082 local terms energy: -50.092665 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -99.300354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.300354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.300354 (E_RNA) where: Base-Base interactions energy: -43.554 where: short stacking energy: -34.126 Base-Backbone interact. energy: -0.137 local terms energy: -55.608600 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -82.413890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.413890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.413890 (E_RNA) where: Base-Base interactions energy: -22.316 where: short stacking energy: -20.420 Base-Backbone interact. energy: -0.675 local terms energy: -59.423802 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -12.196 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: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -87.142508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.142508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.142508 (E_RNA) where: Base-Base interactions energy: -31.427 where: short stacking energy: -29.149 Base-Backbone interact. energy: -0.755 local terms energy: -54.960587 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: 2.808 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: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -266.634558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.634558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.634558 (E_RNA) where: Base-Base interactions energy: -169.568 where: short stacking energy: -80.052 Base-Backbone interact. energy: -0.102 local terms energy: -96.964594 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -260.252776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.252776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.252776 (E_RNA) where: Base-Base interactions energy: -183.319 where: short stacking energy: -69.934 Base-Backbone interact. energy: -1.207 local terms energy: -75.727029 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -13.665 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: 74 Temperature: 1.000000 Total energy: -249.058854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.058854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.058854 (E_RNA) where: Base-Base interactions energy: -160.490 where: short stacking energy: -78.792 Base-Backbone interact. energy: -0.177 local terms energy: -88.392033 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -182.777669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.777669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.777669 (E_RNA) where: Base-Base interactions energy: -112.193 where: short stacking energy: -53.176 Base-Backbone interact. energy: -0.054 local terms energy: -70.530702 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -117.010670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.010670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.010670 (E_RNA) where: Base-Base interactions energy: -47.942 where: short stacking energy: -47.942 Base-Backbone interact. energy: -0.002 local terms energy: -69.066619 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -10.234 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -11.391 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: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -170.438542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.438542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.438542 (E_RNA) where: Base-Base interactions energy: -100.835 where: short stacking energy: -44.478 Base-Backbone interact. energy: -0.279 local terms energy: -69.324816 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -11.937 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: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -127.528793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.528793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.528793 (E_RNA) where: Base-Base interactions energy: -69.194 where: short stacking energy: -42.962 Base-Backbone interact. energy: -0.168 local terms energy: -58.166575 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -1.062 tors. eta vs tors. theta energy: -9.984 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: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -94.927467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.927467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.927467 (E_RNA) where: Base-Base interactions energy: -35.301 where: short stacking energy: -26.393 Base-Backbone interact. energy: 0.251 local terms energy: -59.877473 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -10.209 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: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -117.326455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.326455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.326455 (E_RNA) where: Base-Base interactions energy: -66.225 where: short stacking energy: -41.986 Base-Backbone interact. energy: -0.846 local terms energy: -50.254669 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -9.273 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -87.457027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.457027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.457027 (E_RNA) where: Base-Base interactions energy: -30.882 where: short stacking energy: -22.477 Base-Backbone interact. energy: -0.283 local terms energy: -56.292142 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -1.372 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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -266.711891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.711891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.711891 (E_RNA) where: Base-Base interactions energy: -182.116 where: short stacking energy: -79.398 Base-Backbone interact. energy: -0.012 local terms energy: -84.583989 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -24.436 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: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -254.640710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.640710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.640710 (E_RNA) where: Base-Base interactions energy: -165.813 where: short stacking energy: -69.212 Base-Backbone interact. energy: -1.606 local terms energy: -87.222018 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -256.267406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.267406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.267406 (E_RNA) where: Base-Base interactions energy: -170.757 where: short stacking energy: -68.344 Base-Backbone interact. energy: -2.227 local terms energy: -83.284022 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -203.924809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.924809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.924809 (E_RNA) where: Base-Base interactions energy: -134.363 where: short stacking energy: -63.989 Base-Backbone interact. energy: 0.747 local terms energy: -70.308988 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -6.212 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: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -122.392814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.392814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.392814 (E_RNA) where: Base-Base interactions energy: -48.908 where: short stacking energy: -40.915 Base-Backbone interact. energy: 0.360 local terms energy: -73.844372 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -13.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -185.444436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.444436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.444436 (E_RNA) where: Base-Base interactions energy: -114.101 where: short stacking energy: -56.476 Base-Backbone interact. energy: 2.898 local terms energy: -74.241590 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -17.192 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: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -135.948605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.948605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.948605 (E_RNA) where: Base-Base interactions energy: -71.644 where: short stacking energy: -48.798 Base-Backbone interact. energy: -0.058 local terms energy: -64.246463 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -5.497 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: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -94.727714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.727714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.727714 (E_RNA) where: Base-Base interactions energy: -46.612 where: short stacking energy: -26.435 Base-Backbone interact. energy: -0.301 local terms energy: -47.814272 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -8.555 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -91.583886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.583886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.583886 (E_RNA) where: Base-Base interactions energy: -31.934 where: short stacking energy: -29.596 Base-Backbone interact. energy: -0.123 local terms energy: -59.526382 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -7.264 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: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -91.986064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.986064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.986064 (E_RNA) where: Base-Base interactions energy: -39.804 where: short stacking energy: -29.257 Base-Backbone interact. energy: 2.658 local terms energy: -54.840614 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -5.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -266.764240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.764240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.764240 (E_RNA) where: Base-Base interactions energy: -176.658 where: short stacking energy: -72.796 Base-Backbone interact. energy: -0.899 local terms energy: -89.207800 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -259.956386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.956386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.956386 (E_RNA) where: Base-Base interactions energy: -172.326 where: short stacking energy: -84.649 Base-Backbone interact. energy: -0.001 local terms energy: -87.628956 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -12.304 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -26.228 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: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -237.728805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.728805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.728805 (E_RNA) where: Base-Base interactions energy: -154.105 where: short stacking energy: -69.497 Base-Backbone interact. energy: -1.142 local terms energy: -82.481721 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -13.552 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: 76 Temperature: 1.050000 Total energy: -217.011575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.011575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.011575 (E_RNA) where: Base-Base interactions energy: -136.348 where: short stacking energy: -65.941 Base-Backbone interact. energy: 1.026 local terms energy: -81.689583 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -21.392 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: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -186.344680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.344680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.344680 (E_RNA) where: Base-Base interactions energy: -109.823 where: short stacking energy: -51.632 Base-Backbone interact. energy: 0.010 local terms energy: -76.531553 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -10.691 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: 76 Temperature: 1.150000 Total energy: -103.053570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.053570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.053570 (E_RNA) where: Base-Base interactions energy: -36.549 where: short stacking energy: -36.549 Base-Backbone interact. energy: 0.996 local terms energy: -67.500546 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -4.678 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: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -123.408450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.408450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.408450 (E_RNA) where: Base-Base interactions energy: -58.749 where: short stacking energy: -35.248 Base-Backbone interact. energy: -0.066 local terms energy: -64.593931 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -2.187 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: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -89.193264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.193264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.193264 (E_RNA) where: Base-Base interactions energy: -35.990 where: short stacking energy: -32.048 Base-Backbone interact. energy: -0.329 local terms energy: -52.873913 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -11.130 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -0.238 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: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -97.199158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.199158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.199158 (E_RNA) where: Base-Base interactions energy: -37.731 where: short stacking energy: -35.811 Base-Backbone interact. energy: -0.968 local terms energy: -58.500607 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -2.448 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: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -93.517458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.517458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.517458 (E_RNA) where: Base-Base interactions energy: -27.093 where: short stacking energy: -27.093 Base-Backbone interact. energy: 0.282 local terms energy: -66.706099 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -9.785 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: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -274.193368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.193368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.193368 (E_RNA) where: Base-Base interactions energy: -182.859 where: short stacking energy: -78.915 Base-Backbone interact. energy: -0.530 local terms energy: -90.803796 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -11.780 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -16.432 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: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -238.875457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.875457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.875457 (E_RNA) where: Base-Base interactions energy: -146.022 where: short stacking energy: -72.145 Base-Backbone interact. energy: -0.754 local terms energy: -92.099250 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -21.845 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: 77 Temperature: 1.000000 Total energy: -223.460874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.460874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.460874 (E_RNA) where: Base-Base interactions energy: -148.999 where: short stacking energy: -61.507 Base-Backbone interact. energy: 0.396 local terms energy: -74.857842 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -211.954198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.954198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.954198 (E_RNA) where: Base-Base interactions energy: -130.533 where: short stacking energy: -58.158 Base-Backbone interact. energy: -0.234 local terms energy: -81.187266 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -18.629 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -184.967641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.967641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.967641 (E_RNA) where: Base-Base interactions energy: -111.363 where: short stacking energy: -62.447 Base-Backbone interact. energy: -0.120 local terms energy: -73.483713 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -2.854 tors. eta vs tors. theta energy: -17.592 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: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -106.075368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.075368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.075368 (E_RNA) where: Base-Base interactions energy: -48.257 where: short stacking energy: -34.307 Base-Backbone interact. energy: -1.224 local terms energy: -56.593744 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -4.851 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: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -114.717198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.717198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.717198 (E_RNA) where: Base-Base interactions energy: -48.020 where: short stacking energy: -35.018 Base-Backbone interact. energy: 0.184 local terms energy: -66.880606 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -98.495416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.495416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.495416 (E_RNA) where: Base-Base interactions energy: -37.276 where: short stacking energy: -35.107 Base-Backbone interact. energy: -0.068 local terms energy: -61.152339 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -91.445517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.445517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.445517 (E_RNA) where: Base-Base interactions energy: -35.069 where: short stacking energy: -27.136 Base-Backbone interact. energy: -0.467 local terms energy: -55.910033 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: 2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -83.766349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.766349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.766349 (E_RNA) where: Base-Base interactions energy: -27.537 where: short stacking energy: -25.509 Base-Backbone interact. energy: -0.493 local terms energy: -55.736672 where: bonds (distance) C4'-P energy: -10.730 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -2.163 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: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -277.666016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.666016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.666016 (E_RNA) where: Base-Base interactions energy: -186.796 where: short stacking energy: -74.533 Base-Backbone interact. energy: -0.328 local terms energy: -90.542016 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -24.468 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -230.476236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.476236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.476236 (E_RNA) where: Base-Base interactions energy: -149.466 where: short stacking energy: -68.375 Base-Backbone interact. energy: -0.131 local terms energy: -80.879523 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -18.177 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -235.985984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.985984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.985984 (E_RNA) where: Base-Base interactions energy: -157.977 where: short stacking energy: -69.826 Base-Backbone interact. energy: -0.788 local terms energy: -77.221246 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -20.110 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: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -204.618183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.618183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.618183 (E_RNA) where: Base-Base interactions energy: -130.965 where: short stacking energy: -54.916 Base-Backbone interact. energy: 0.610 local terms energy: -74.263212 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -16.665 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -175.909776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.909776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.909776 (E_RNA) where: Base-Base interactions energy: -109.298 where: short stacking energy: -62.955 Base-Backbone interact. energy: -0.042 local terms energy: -66.569611 where: bonds (distance) C4'-P energy: -8.985 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -18.261 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: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -118.707163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.707163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.707163 (E_RNA) where: Base-Base interactions energy: -50.449 where: short stacking energy: -44.731 Base-Backbone interact. energy: -0.215 local terms energy: -68.043358 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -11.784 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: 78 Temperature: 1.200000 Total energy: -123.253071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.253071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.253071 (E_RNA) where: Base-Base interactions energy: -50.296 where: short stacking energy: -42.456 Base-Backbone interact. energy: -0.028 local terms energy: -72.928799 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -9.453 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -90.449586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.449586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.449586 (E_RNA) where: Base-Base interactions energy: -27.875 where: short stacking energy: -25.550 Base-Backbone interact. energy: -0.685 local terms energy: -61.889841 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -0.164 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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -85.239439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.239439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.239439 (E_RNA) where: Base-Base interactions energy: -38.420 where: short stacking energy: -29.855 Base-Backbone interact. energy: -0.185 local terms energy: -46.634764 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -3.480 tors. eta vs tors. theta energy: -1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -81.972754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.972754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.972754 (E_RNA) where: Base-Base interactions energy: -30.170 where: short stacking energy: -29.948 Base-Backbone interact. energy: -0.158 local terms energy: -51.645447 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -1.533 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: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -276.136820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.136820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.136820 (E_RNA) where: Base-Base interactions energy: -183.158 where: short stacking energy: -82.384 Base-Backbone interact. energy: -0.769 local terms energy: -92.209254 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -23.207 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: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -230.719990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.719990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.719990 (E_RNA) where: Base-Base interactions energy: -147.748 where: short stacking energy: -63.052 Base-Backbone interact. energy: -0.142 local terms energy: -82.830263 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -19.551 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -233.907246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.907246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.907246 (E_RNA) where: Base-Base interactions energy: -148.807 where: short stacking energy: -67.117 Base-Backbone interact. energy: -0.163 local terms energy: -84.937091 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -197.489226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.489226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.489226 (E_RNA) where: Base-Base interactions energy: -117.783 where: short stacking energy: -67.122 Base-Backbone interact. energy: -0.297 local terms energy: -79.408936 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -17.060 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: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -117.754609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.754609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.754609 (E_RNA) where: Base-Base interactions energy: -58.853 where: short stacking energy: -33.297 Base-Backbone interact. energy: -0.275 local terms energy: -58.627190 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -122.564694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.564694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.564694 (E_RNA) where: Base-Base interactions energy: -55.054 where: short stacking energy: -44.071 Base-Backbone interact. energy: -0.346 local terms energy: -67.164617 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -117.564863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.564863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.564863 (E_RNA) where: Base-Base interactions energy: -48.535 where: short stacking energy: -33.818 Base-Backbone interact. energy: -0.347 local terms energy: -68.683596 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -6.221 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: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -99.637304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.637304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.637304 (E_RNA) where: Base-Base interactions energy: -39.431 where: short stacking energy: -33.654 Base-Backbone interact. energy: -0.200 local terms energy: -60.005807 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -12.167 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -88.992975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.992975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.992975 (E_RNA) where: Base-Base interactions energy: -35.302 where: short stacking energy: -29.611 Base-Backbone interact. energy: -0.261 local terms energy: -53.429349 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -3.619 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: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -89.687293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.687293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.687293 (E_RNA) where: Base-Base interactions energy: -21.969 where: short stacking energy: -15.615 Base-Backbone interact. energy: 1.016 local terms energy: -68.734347 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -276.067775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.067775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.067775 (E_RNA) where: Base-Base interactions energy: -182.507 where: short stacking energy: -80.310 Base-Backbone interact. energy: -0.389 local terms energy: -93.172168 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -23.463 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: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -236.969785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.969785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.969785 (E_RNA) where: Base-Base interactions energy: -155.606 where: short stacking energy: -79.024 Base-Backbone interact. energy: -0.296 local terms energy: -81.067719 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -16.998 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: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -193.570958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.570958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.570958 (E_RNA) where: Base-Base interactions energy: -116.567 where: short stacking energy: -58.732 Base-Backbone interact. energy: -0.371 local terms energy: -76.632229 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -16.118 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -239.413990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.413990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.413990 (E_RNA) where: Base-Base interactions energy: -157.812 where: short stacking energy: -75.218 Base-Backbone interact. energy: -0.011 local terms energy: -81.591169 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -19.224 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: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -124.444013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.444013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.444013 (E_RNA) where: Base-Base interactions energy: -58.141 where: short stacking energy: -34.236 Base-Backbone interact. energy: -0.123 local terms energy: -66.179385 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -3.958 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: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -104.886459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.886459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.886459 (E_RNA) where: Base-Base interactions energy: -38.864 where: short stacking energy: -30.006 Base-Backbone interact. energy: -0.440 local terms energy: -65.582528 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -119.904835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.904835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.904835 (E_RNA) where: Base-Base interactions energy: -57.065 where: short stacking energy: -40.058 Base-Backbone interact. energy: -0.729 local terms energy: -62.110558 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -90.867268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.867268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.867268 (E_RNA) where: Base-Base interactions energy: -28.743 where: short stacking energy: -27.326 Base-Backbone interact. energy: 0.100 local terms energy: -62.224050 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -84.717685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.717685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.717685 (E_RNA) where: Base-Base interactions energy: -31.216 where: short stacking energy: -23.744 Base-Backbone interact. energy: -0.622 local terms energy: -52.879160 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -9.088 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: 80 Temperature: 1.350000 Total energy: -87.976241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.976241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.976241 (E_RNA) where: Base-Base interactions energy: -25.870 where: short stacking energy: -9.491 Base-Backbone interact. energy: -1.244 local terms energy: -60.862263 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: 4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -271.545240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.545240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.545240 (E_RNA) where: Base-Base interactions energy: -174.348 where: short stacking energy: -85.897 Base-Backbone interact. energy: 1.440 local terms energy: -98.636890 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -24.301 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: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -244.833431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.833431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.833431 (E_RNA) where: Base-Base interactions energy: -157.260 where: short stacking energy: -75.511 Base-Backbone interact. energy: -0.147 local terms energy: -87.425884 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -19.975 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: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -206.012247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.012247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.012247 (E_RNA) where: Base-Base interactions energy: -126.440 where: short stacking energy: -78.588 Base-Backbone interact. energy: -0.028 local terms energy: -79.543761 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -212.484580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.484580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.484580 (E_RNA) where: Base-Base interactions energy: -128.889 where: short stacking energy: -62.408 Base-Backbone interact. energy: -0.280 local terms energy: -83.315609 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -16.137 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: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -119.511724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.511724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.511724 (E_RNA) where: Base-Base interactions energy: -63.444 where: short stacking energy: -34.966 Base-Backbone interact. energy: -0.318 local terms energy: -55.749683 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -2.592 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: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -104.388249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.388249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.388249 (E_RNA) where: Base-Base interactions energy: -39.722 where: short stacking energy: -31.460 Base-Backbone interact. energy: -0.293 local terms energy: -64.372802 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -2.645 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: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -98.934755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.934755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.934755 (E_RNA) where: Base-Base interactions energy: -35.987 where: short stacking energy: -29.172 Base-Backbone interact. energy: -0.252 local terms energy: -62.696011 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -4.635 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -107.596114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.596114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.596114 (E_RNA) where: Base-Base interactions energy: -54.139 where: short stacking energy: -25.985 Base-Backbone interact. energy: -0.186 local terms energy: -53.270977 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -100.120329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.120329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.120329 (E_RNA) where: Base-Base interactions energy: -46.486 where: short stacking energy: -33.314 Base-Backbone interact. energy: -0.137 local terms energy: -53.497419 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -7.907 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: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -97.404282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.404282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.404282 (E_RNA) where: Base-Base interactions energy: -36.262 where: short stacking energy: -23.489 Base-Backbone interact. energy: -0.491 local terms energy: -60.651748 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -0.340 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: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -280.404030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.404030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.404030 (E_RNA) where: Base-Base interactions energy: -176.537 where: short stacking energy: -82.643 Base-Backbone interact. energy: -1.352 local terms energy: -102.514619 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -25.824 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: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -242.278927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.278927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.278927 (E_RNA) where: Base-Base interactions energy: -161.997 where: short stacking energy: -78.176 Base-Backbone interact. energy: -0.314 local terms energy: -79.967390 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -18.686 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: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -249.302348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.302348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.302348 (E_RNA) where: Base-Base interactions energy: -157.519 where: short stacking energy: -71.367 Base-Backbone interact. energy: -0.003 local terms energy: -91.780211 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -21.660 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: 82 Temperature: 1.050000 Total energy: -193.477296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.477296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.477296 (E_RNA) where: Base-Base interactions energy: -121.693 where: short stacking energy: -67.071 Base-Backbone interact. energy: -0.009 local terms energy: -71.775354 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -14.361 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: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -135.834735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.834735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.834735 (E_RNA) where: Base-Base interactions energy: -56.572 where: short stacking energy: -56.525 Base-Backbone interact. energy: -0.021 local terms energy: -79.242129 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -15.318 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: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -118.029698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.029698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.029698 (E_RNA) where: Base-Base interactions energy: -48.678 where: short stacking energy: -38.236 Base-Backbone interact. energy: 1.548 local terms energy: -70.898926 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -7.417 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: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -110.754995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.754995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.754995 (E_RNA) where: Base-Base interactions energy: -51.708 where: short stacking energy: -38.563 Base-Backbone interact. energy: -0.435 local terms energy: -58.612596 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -4.455 tors. eta vs tors. theta energy: -1.197 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: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -99.926360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.926360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.926360 (E_RNA) where: Base-Base interactions energy: -35.987 where: short stacking energy: -24.721 Base-Backbone interact. energy: -0.722 local terms energy: -63.217502 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -1.822 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: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -97.845280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.845280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.845280 (E_RNA) where: Base-Base interactions energy: -47.416 where: short stacking energy: -43.676 Base-Backbone interact. energy: -0.702 local terms energy: -49.727130 where: bonds (distance) C4'-P energy: -8.640 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -2.771 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: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -89.141464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.141464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.141464 (E_RNA) where: Base-Base interactions energy: -32.935 where: short stacking energy: -29.884 Base-Backbone interact. energy: -0.171 local terms energy: -56.034609 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -3.330 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -274.802336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.802336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.802336 (E_RNA) where: Base-Base interactions energy: -180.483 where: short stacking energy: -87.903 Base-Backbone interact. energy: -0.584 local terms energy: -93.735378 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -252.155318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.155318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.155318 (E_RNA) where: Base-Base interactions energy: -162.157 where: short stacking energy: -70.036 Base-Backbone interact. energy: -0.014 local terms energy: -89.984075 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -22.502 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: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -230.124609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.124609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.124609 (E_RNA) where: Base-Base interactions energy: -145.228 where: short stacking energy: -69.842 Base-Backbone interact. energy: -1.215 local terms energy: -83.681773 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -16.002 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: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -187.952179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.952179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.952179 (E_RNA) where: Base-Base interactions energy: -107.478 where: short stacking energy: -60.955 Base-Backbone interact. energy: -0.215 local terms energy: -80.258507 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -15.609 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: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -120.776591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.776591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.776591 (E_RNA) where: Base-Base interactions energy: -49.699 where: short stacking energy: -42.224 Base-Backbone interact. energy: -0.211 local terms energy: -70.866280 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -11.023 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: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -116.262853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.262853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.262853 (E_RNA) where: Base-Base interactions energy: -49.199 where: short stacking energy: -29.086 Base-Backbone interact. energy: -0.318 local terms energy: -66.745761 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -13.796 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: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -115.370891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.370891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.370891 (E_RNA) where: Base-Base interactions energy: -50.350 where: short stacking energy: -34.739 Base-Backbone interact. energy: -0.689 local terms energy: -64.332223 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -11.533 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: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -104.963932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.963932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.963932 (E_RNA) where: Base-Base interactions energy: -48.736 where: short stacking energy: -45.463 Base-Backbone interact. energy: -0.076 local terms energy: -56.151104 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -99.089478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.089478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.089478 (E_RNA) where: Base-Base interactions energy: -34.758 where: short stacking energy: -34.535 Base-Backbone interact. energy: 1.017 local terms energy: -65.347940 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -82.457358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.457358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.457358 (E_RNA) where: Base-Base interactions energy: -18.871 where: short stacking energy: -18.871 Base-Backbone interact. energy: 1.240 local terms energy: -64.826456 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -1.926 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: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -267.965864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.965864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.965864 (E_RNA) where: Base-Base interactions energy: -178.962 where: short stacking energy: -83.910 Base-Backbone interact. energy: -0.581 local terms energy: -88.422148 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -24.472 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: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -254.594968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.594968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.594968 (E_RNA) where: Base-Base interactions energy: -171.247 where: short stacking energy: -76.955 Base-Backbone interact. energy: -0.007 local terms energy: -83.340791 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -20.139 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -231.707730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.707730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.707730 (E_RNA) where: Base-Base interactions energy: -142.808 where: short stacking energy: -69.990 Base-Backbone interact. energy: -0.325 local terms energy: -88.574773 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -18.457 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: 84 Temperature: 1.050000 Total energy: -191.650737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.650737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.650737 (E_RNA) where: Base-Base interactions energy: -109.854 where: short stacking energy: -64.950 Base-Backbone interact. energy: -0.113 local terms energy: -81.682876 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -13.703 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: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -133.563769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.563769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.563769 (E_RNA) where: Base-Base interactions energy: -55.192 where: short stacking energy: -54.305 Base-Backbone interact. energy: -0.189 local terms energy: -78.181856 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -13.488 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -117.141319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.141319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.141319 (E_RNA) where: Base-Base interactions energy: -56.851 where: short stacking energy: -48.878 Base-Backbone interact. energy: 1.179 local terms energy: -61.469164 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -9.669 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: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -101.716069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.716069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.716069 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -23.075 Base-Backbone interact. energy: -0.346 local terms energy: -62.107705 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -15.283 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: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -98.510934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.510934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.510934 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -33.615 Base-Backbone interact. energy: -0.192 local terms energy: -58.405055 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: 1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -88.591285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.591285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.591285 (E_RNA) where: Base-Base interactions energy: -46.849 where: short stacking energy: -25.913 Base-Backbone interact. energy: 1.652 local terms energy: -43.394365 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -8.662 flat angles P-C4'-P energy: -4.030 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: 84 Temperature: 1.350000 Total energy: -88.363436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.363436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.363436 (E_RNA) where: Base-Base interactions energy: -30.916 where: short stacking energy: -28.937 Base-Backbone interact. energy: -0.104 local terms energy: -57.343371 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -270.287985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.287985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.287985 (E_RNA) where: Base-Base interactions energy: -174.355 where: short stacking energy: -82.716 Base-Backbone interact. energy: -1.601 local terms energy: -94.331685 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -26.016 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -240.784986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.784986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.784986 (E_RNA) where: Base-Base interactions energy: -154.693 where: short stacking energy: -71.387 Base-Backbone interact. energy: -0.123 local terms energy: -85.968689 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -14.314 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: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -250.680509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.680509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.680509 (E_RNA) where: Base-Base interactions energy: -163.686 where: short stacking energy: -77.740 Base-Backbone interact. energy: 0.612 local terms energy: -87.607273 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -11.491 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -24.864 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -203.562179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.562179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.562179 (E_RNA) where: Base-Base interactions energy: -125.097 where: short stacking energy: -71.581 Base-Backbone interact. energy: -0.075 local terms energy: -78.390318 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -21.705 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: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -133.409030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.409030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.409030 (E_RNA) where: Base-Base interactions energy: -54.285 where: short stacking energy: -44.207 Base-Backbone interact. energy: -0.027 local terms energy: -79.096652 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -113.777035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.777035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.777035 (E_RNA) where: Base-Base interactions energy: -49.209 where: short stacking energy: -33.613 Base-Backbone interact. energy: 0.650 local terms energy: -65.218284 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -7.143 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: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -133.218931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.218931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.218931 (E_RNA) where: Base-Base interactions energy: -72.914 where: short stacking energy: -38.783 Base-Backbone interact. energy: -0.101 local terms energy: -60.203705 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -12.323 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -140.031049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.031049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.031049 (E_RNA) where: Base-Base interactions energy: -73.093 where: short stacking energy: -40.817 Base-Backbone interact. energy: -0.086 local terms energy: -66.851729 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -10.128 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: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -98.284637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.284637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.284637 (E_RNA) where: Base-Base interactions energy: -37.002 where: short stacking energy: -36.398 Base-Backbone interact. energy: -0.358 local terms energy: -60.925067 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -3.093 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -86.636675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.636675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.636675 (E_RNA) where: Base-Base interactions energy: -25.970 where: short stacking energy: -20.396 Base-Backbone interact. energy: -0.868 local terms energy: -59.798824 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -7.080 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: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -261.260571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.260571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.260571 (E_RNA) where: Base-Base interactions energy: -173.193 where: short stacking energy: -80.575 Base-Backbone interact. energy: 2.346 local terms energy: -90.414132 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -264.585055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.585055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.585055 (E_RNA) where: Base-Base interactions energy: -168.978 where: short stacking energy: -83.209 Base-Backbone interact. energy: -0.648 local terms energy: -94.959752 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -229.181464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.181464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.181464 (E_RNA) where: Base-Base interactions energy: -151.431 where: short stacking energy: -67.960 Base-Backbone interact. energy: -0.046 local terms energy: -77.703880 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -15.075 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: 86 Temperature: 1.050000 Total energy: -193.400465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.400465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.400465 (E_RNA) where: Base-Base interactions energy: -109.712 where: short stacking energy: -60.783 Base-Backbone interact. energy: -0.001 local terms energy: -83.687444 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -18.122 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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -132.620061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.620061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.620061 (E_RNA) where: Base-Base interactions energy: -64.219 where: short stacking energy: -47.718 Base-Backbone interact. energy: 0.113 local terms energy: -68.513759 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -114.669933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.669933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.669933 (E_RNA) where: Base-Base interactions energy: -50.155 where: short stacking energy: -47.017 Base-Backbone interact. energy: -0.330 local terms energy: -64.185165 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -9.067 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -11.971 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: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -164.511719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.511719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.511719 (E_RNA) where: Base-Base interactions energy: -99.047 where: short stacking energy: -43.254 Base-Backbone interact. energy: 0.483 local terms energy: -65.947703 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -109.695408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.695408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.695408 (E_RNA) where: Base-Base interactions energy: -45.875 where: short stacking energy: -42.352 Base-Backbone interact. energy: -0.111 local terms energy: -63.709448 where: bonds (distance) C4'-P energy: -10.329 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -97.559019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.559019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.559019 (E_RNA) where: Base-Base interactions energy: -38.366 where: short stacking energy: -32.575 Base-Backbone interact. energy: -0.441 local terms energy: -58.752053 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -5.637 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: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -87.585986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.585986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.585986 (E_RNA) where: Base-Base interactions energy: -21.848 where: short stacking energy: -18.727 Base-Backbone interact. energy: -0.039 local terms energy: -65.698712 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -4.457 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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -257.089607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.089607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.089607 (E_RNA) where: Base-Base interactions energy: -165.398 where: short stacking energy: -62.795 Base-Backbone interact. energy: -1.949 local terms energy: -89.741887 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -18.056 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: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -271.299491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.299491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.299491 (E_RNA) where: Base-Base interactions energy: -181.632 where: short stacking energy: -83.908 Base-Backbone interact. energy: -0.428 local terms energy: -89.238961 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -25.265 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: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -230.269858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.269858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.269858 (E_RNA) where: Base-Base interactions energy: -147.111 where: short stacking energy: -67.652 Base-Backbone interact. energy: -0.146 local terms energy: -83.012458 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -20.091 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: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -187.131776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.131776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.131776 (E_RNA) where: Base-Base interactions energy: -115.279 where: short stacking energy: -70.809 Base-Backbone interact. energy: -0.082 local terms energy: -71.770763 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -5.060 tors. eta vs tors. theta energy: -16.674 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: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -122.242706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.242706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.242706 (E_RNA) where: Base-Base interactions energy: -58.883 where: short stacking energy: -45.395 Base-Backbone interact. energy: -0.165 local terms energy: -63.194881 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -146.605393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.605393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.605393 (E_RNA) where: Base-Base interactions energy: -71.952 where: short stacking energy: -41.764 Base-Backbone interact. energy: -0.058 local terms energy: -74.595740 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -10.002 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: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -96.318928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.318928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.318928 (E_RNA) where: Base-Base interactions energy: -30.275 where: short stacking energy: -29.006 Base-Backbone interact. energy: -0.624 local terms energy: -65.419960 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -5.920 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -105.235323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.235323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.235323 (E_RNA) where: Base-Base interactions energy: -38.887 where: short stacking energy: -35.514 Base-Backbone interact. energy: -0.271 local terms energy: -66.077767 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -5.590 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: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -88.464576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.464576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.464576 (E_RNA) where: Base-Base interactions energy: -36.016 where: short stacking energy: -24.042 Base-Backbone interact. energy: -0.202 local terms energy: -52.246777 where: bonds (distance) C4'-P energy: -9.223 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: 1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -77.019405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.019405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.019405 (E_RNA) where: Base-Base interactions energy: -26.983 where: short stacking energy: -15.296 Base-Backbone interact. energy: 0.193 local terms energy: -50.228733 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -0.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -253.387160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.387160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.387160 (E_RNA) where: Base-Base interactions energy: -174.576 where: short stacking energy: -77.108 Base-Backbone interact. energy: -0.035 local terms energy: -78.776403 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -17.140 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: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -267.279832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.279832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.279832 (E_RNA) where: Base-Base interactions energy: -174.522 where: short stacking energy: -85.604 Base-Backbone interact. energy: -0.496 local terms energy: -92.262003 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -16.649 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: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -202.391098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.391098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.391098 (E_RNA) where: Base-Base interactions energy: -115.430 where: short stacking energy: -69.706 Base-Backbone interact. energy: -0.085 local terms energy: -86.876772 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -18.977 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -224.983880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.983880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.983880 (E_RNA) where: Base-Base interactions energy: -138.665 where: short stacking energy: -69.015 Base-Backbone interact. energy: -0.013 local terms energy: -86.305558 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -169.113772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.113772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.113772 (E_RNA) where: Base-Base interactions energy: -100.313 where: short stacking energy: -52.547 Base-Backbone interact. energy: 0.865 local terms energy: -69.665830 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -11.125 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: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -114.717873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.717873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.717873 (E_RNA) where: Base-Base interactions energy: -50.457 where: short stacking energy: -44.393 Base-Backbone interact. energy: 0.334 local terms energy: -64.594831 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -4.206 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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -112.033851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.033851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.033851 (E_RNA) where: Base-Base interactions energy: -58.169 where: short stacking energy: -31.129 Base-Backbone interact. energy: -0.223 local terms energy: -53.641356 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -10.254 flat angles C4'-P-C4' energy: -9.620 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -2.990 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: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -129.463283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.463283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.463283 (E_RNA) where: Base-Base interactions energy: -62.354 where: short stacking energy: -36.494 Base-Backbone interact. energy: -0.179 local terms energy: -66.930067 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -11.926 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: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -93.592608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.592608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.592608 (E_RNA) where: Base-Base interactions energy: -34.719 where: short stacking energy: -26.347 Base-Backbone interact. energy: -1.132 local terms energy: -57.741454 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -5.645 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: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -99.153281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.153281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.153281 (E_RNA) where: Base-Base interactions energy: -45.857 where: short stacking energy: -33.026 Base-Backbone interact. energy: -0.682 local terms energy: -52.614520 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -252.728919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.728919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.728919 (E_RNA) where: Base-Base interactions energy: -166.911 where: short stacking energy: -75.378 Base-Backbone interact. energy: -0.112 local terms energy: -85.706226 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -20.571 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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -266.154228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.154228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.154228 (E_RNA) where: Base-Base interactions energy: -178.184 where: short stacking energy: -66.272 Base-Backbone interact. energy: -0.303 local terms energy: -87.667424 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -17.500 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: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -202.188183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.188183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.188183 (E_RNA) where: Base-Base interactions energy: -123.807 where: short stacking energy: -69.633 Base-Backbone interact. energy: -0.063 local terms energy: -78.317496 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -18.462 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -230.087751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.087751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.087751 (E_RNA) where: Base-Base interactions energy: -146.915 where: short stacking energy: -77.625 Base-Backbone interact. energy: -0.059 local terms energy: -83.113895 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -21.617 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: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -161.959268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.959268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.959268 (E_RNA) where: Base-Base interactions energy: -95.995 where: short stacking energy: -41.599 Base-Backbone interact. energy: -0.616 local terms energy: -65.348426 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -2.725 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -118.611666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.611666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.611666 (E_RNA) where: Base-Base interactions energy: -52.079 where: short stacking energy: -38.271 Base-Backbone interact. energy: -0.911 local terms energy: -65.621965 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -10.533 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -100.501863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.501863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.501863 (E_RNA) where: Base-Base interactions energy: -34.126 where: short stacking energy: -33.685 Base-Backbone interact. energy: -0.179 local terms energy: -66.196830 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -9.493 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: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -142.431287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.431287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.431287 (E_RNA) where: Base-Base interactions energy: -74.796 where: short stacking energy: -48.626 Base-Backbone interact. energy: -0.005 local terms energy: -67.630183 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -10.979 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -12.555 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: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -92.453720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.453720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.453720 (E_RNA) where: Base-Base interactions energy: -32.599 where: short stacking energy: -27.477 Base-Backbone interact. energy: -0.209 local terms energy: -59.645770 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: 0.667 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: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -90.337220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.337220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.337220 (E_RNA) where: Base-Base interactions energy: -31.798 where: short stacking energy: -28.217 Base-Backbone interact. energy: -0.781 local terms energy: -57.757654 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -0.701 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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -263.826430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.826430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.826430 (E_RNA) where: Base-Base interactions energy: -175.846 where: short stacking energy: -77.500 Base-Backbone interact. energy: -0.041 local terms energy: -87.939345 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -23.137 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: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -241.458719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.458719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.458719 (E_RNA) where: Base-Base interactions energy: -162.382 where: short stacking energy: -63.370 Base-Backbone interact. energy: -0.262 local terms energy: -78.814687 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -19.441 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: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -230.511793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.511793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.511793 (E_RNA) where: Base-Base interactions energy: -145.605 where: short stacking energy: -78.774 Base-Backbone interact. energy: -0.038 local terms energy: -84.868464 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -21.743 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -184.664851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.664851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.664851 (E_RNA) where: Base-Base interactions energy: -103.920 where: short stacking energy: -64.981 Base-Backbone interact. energy: -0.089 local terms energy: -80.656114 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -21.513 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -167.931346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.931346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.931346 (E_RNA) where: Base-Base interactions energy: -93.514 where: short stacking energy: -55.550 Base-Backbone interact. energy: 0.799 local terms energy: -75.215891 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -111.391504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.391504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.391504 (E_RNA) where: Base-Base interactions energy: -39.084 where: short stacking energy: -39.084 Base-Backbone interact. energy: 0.409 local terms energy: -72.716398 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -115.580994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.580994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.580994 (E_RNA) where: Base-Base interactions energy: -58.928 where: short stacking energy: -28.501 Base-Backbone interact. energy: -0.641 local terms energy: -56.012126 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -2.839 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -105.180244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.180244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.180244 (E_RNA) where: Base-Base interactions energy: -40.877 where: short stacking energy: -30.391 Base-Backbone interact. energy: -0.029 local terms energy: -64.274082 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -86.848340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.848340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848340 (E_RNA) where: Base-Base interactions energy: -28.825 where: short stacking energy: -28.001 Base-Backbone interact. energy: -0.203 local terms energy: -57.820140 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -3.435 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: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -100.205265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.205265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.205265 (E_RNA) where: Base-Base interactions energy: -36.686 where: short stacking energy: -22.749 Base-Backbone interact. energy: 0.604 local terms energy: -64.123198 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -259.032268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.032268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.032268 (E_RNA) where: Base-Base interactions energy: -166.279 where: short stacking energy: -72.406 Base-Backbone interact. energy: -0.061 local terms energy: -92.691673 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -245.771534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.771534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.771534 (E_RNA) where: Base-Base interactions energy: -155.447 where: short stacking energy: -79.222 Base-Backbone interact. energy: -0.029 local terms energy: -90.295983 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -22.952 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: 91 Temperature: 1.000000 Total energy: -226.319737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.319737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.319737 (E_RNA) where: Base-Base interactions energy: -141.100 where: short stacking energy: -75.098 Base-Backbone interact. energy: -0.280 local terms energy: -84.939681 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -18.054 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: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -150.572379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.572379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.572379 (E_RNA) where: Base-Base interactions energy: -87.868 where: short stacking energy: -53.802 Base-Backbone interact. energy: -0.224 local terms energy: -62.480146 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -8.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -184.050605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.050605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.050605 (E_RNA) where: Base-Base interactions energy: -114.170 where: short stacking energy: -47.823 Base-Backbone interact. energy: -0.663 local terms energy: -69.217619 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -8.414 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: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -121.865443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.865443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.865443 (E_RNA) where: Base-Base interactions energy: -48.897 where: short stacking energy: -45.337 Base-Backbone interact. energy: -0.113 local terms energy: -72.855308 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -11.822 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: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -118.805607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.805607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.805607 (E_RNA) where: Base-Base interactions energy: -52.911 where: short stacking energy: -43.181 Base-Backbone interact. energy: -0.811 local terms energy: -65.083750 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -6.551 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: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -109.297558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.297558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.297558 (E_RNA) where: Base-Base interactions energy: -53.491 where: short stacking energy: -35.164 Base-Backbone interact. energy: -0.490 local terms energy: -55.316690 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -3.424 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -106.456738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.456738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.456738 (E_RNA) where: Base-Base interactions energy: -43.950 where: short stacking energy: -26.135 Base-Backbone interact. energy: 0.025 local terms energy: -62.532155 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -2.996 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: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -99.844114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.844114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.844114 (E_RNA) where: Base-Base interactions energy: -36.440 where: short stacking energy: -36.157 Base-Backbone interact. energy: -0.143 local terms energy: -63.261226 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -10.962 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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -246.820418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.820418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.820418 (E_RNA) where: Base-Base interactions energy: -158.450 where: short stacking energy: -76.448 Base-Backbone interact. energy: -0.266 local terms energy: -88.104869 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -17.672 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: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -266.508084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.508084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.508084 (E_RNA) where: Base-Base interactions energy: -172.382 where: short stacking energy: -75.162 Base-Backbone interact. energy: -0.785 local terms energy: -93.340702 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -224.892647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.892647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.892647 (E_RNA) where: Base-Base interactions energy: -139.048 where: short stacking energy: -72.515 Base-Backbone interact. energy: -0.663 local terms energy: -85.181158 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -169.634927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.634927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.634927 (E_RNA) where: Base-Base interactions energy: -97.598 where: short stacking energy: -62.042 Base-Backbone interact. energy: 0.195 local terms energy: -72.232296 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -189.559006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.559006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.559006 (E_RNA) where: Base-Base interactions energy: -124.553 where: short stacking energy: -64.748 Base-Backbone interact. energy: -0.021 local terms energy: -64.984309 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -119.165352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.165352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.165352 (E_RNA) where: Base-Base interactions energy: -58.894 where: short stacking energy: -40.670 Base-Backbone interact. energy: -0.074 local terms energy: -60.197968 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -9.069 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -6.515 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: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -120.320644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.320644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.320644 (E_RNA) where: Base-Base interactions energy: -51.274 where: short stacking energy: -34.977 Base-Backbone interact. energy: -0.193 local terms energy: -68.853877 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -94.573920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.573920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.573920 (E_RNA) where: Base-Base interactions energy: -36.646 where: short stacking energy: -32.866 Base-Backbone interact. energy: -0.068 local terms energy: -57.859379 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: 0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -85.601117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.601117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.601117 (E_RNA) where: Base-Base interactions energy: -28.831 where: short stacking energy: -27.008 Base-Backbone interact. energy: -0.086 local terms energy: -56.684667 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -5.816 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: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -86.990101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.990101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.990101 (E_RNA) where: Base-Base interactions energy: -31.073 where: short stacking energy: -24.564 Base-Backbone interact. energy: -0.706 local terms energy: -55.211694 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -0.426 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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -251.400783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.400783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.400783 (E_RNA) where: Base-Base interactions energy: -169.893 where: short stacking energy: -74.722 Base-Backbone interact. energy: -0.329 local terms energy: -81.178489 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -20.643 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: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -245.349945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.349945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.349945 (E_RNA) where: Base-Base interactions energy: -153.802 where: short stacking energy: -84.860 Base-Backbone interact. energy: -0.036 local terms energy: -91.512819 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -261.812267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.812267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.812267 (E_RNA) where: Base-Base interactions energy: -168.770 where: short stacking energy: -81.815 Base-Backbone interact. energy: -1.177 local terms energy: -91.865423 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -199.918718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.918718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.918718 (E_RNA) where: Base-Base interactions energy: -128.645 where: short stacking energy: -71.609 Base-Backbone interact. energy: -0.660 local terms energy: -70.614492 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -16.826 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: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -150.542557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.542557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.542557 (E_RNA) where: Base-Base interactions energy: -85.578 where: short stacking energy: -51.391 Base-Backbone interact. energy: -0.146 local terms energy: -64.817770 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -8.412 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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -122.594862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.594862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.594862 (E_RNA) where: Base-Base interactions energy: -60.818 where: short stacking energy: -42.282 Base-Backbone interact. energy: 0.314 local terms energy: -62.090330 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -3.629 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: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -135.389336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.389336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.389336 (E_RNA) where: Base-Base interactions energy: -78.632 where: short stacking energy: -38.795 Base-Backbone interact. energy: -0.095 local terms energy: -56.662775 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -8.632 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -92.421942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.421942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.421942 (E_RNA) where: Base-Base interactions energy: -31.971 where: short stacking energy: -31.971 Base-Backbone interact. energy: -0.188 local terms energy: -60.263296 where: bonds (distance) C4'-P energy: -6.159 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -9.071 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: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -88.930140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.930140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.930140 (E_RNA) where: Base-Base interactions energy: -29.459 where: short stacking energy: -17.615 Base-Backbone interact. energy: -0.216 local terms energy: -59.255537 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: 3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -87.724462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.724462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.724462 (E_RNA) where: Base-Base interactions energy: -29.150 where: short stacking energy: -23.896 Base-Backbone interact. energy: -0.226 local terms energy: -58.348017 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -249.118650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.118650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.118650 (E_RNA) where: Base-Base interactions energy: -152.416 where: short stacking energy: -79.444 Base-Backbone interact. energy: -0.815 local terms energy: -95.887784 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -23.357 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -246.609074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.609074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.609074 (E_RNA) where: Base-Base interactions energy: -155.276 where: short stacking energy: -74.763 Base-Backbone interact. energy: 1.408 local terms energy: -92.741252 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -17.192 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: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -261.377292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.377292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.377292 (E_RNA) where: Base-Base interactions energy: -165.635 where: short stacking energy: -75.148 Base-Backbone interact. energy: 0.081 local terms energy: -95.822959 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -24.631 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: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -189.623177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.623177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.623177 (E_RNA) where: Base-Base interactions energy: -103.034 where: short stacking energy: -57.782 Base-Backbone interact. energy: -0.003 local terms energy: -86.586806 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -141.051204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.051204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.051204 (E_RNA) where: Base-Base interactions energy: -74.478 where: short stacking energy: -37.056 Base-Backbone interact. energy: -0.947 local terms energy: -65.625784 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -5.717 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: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -133.725116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.725116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.725116 (E_RNA) where: Base-Base interactions energy: -61.915 where: short stacking energy: -43.461 Base-Backbone interact. energy: 1.320 local terms energy: -73.130074 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -9.891 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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -99.977435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.977435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.977435 (E_RNA) where: Base-Base interactions energy: -34.584 where: short stacking energy: -29.490 Base-Backbone interact. energy: -0.208 local terms energy: -65.185369 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -0.823 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: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -102.446404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.446404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.446404 (E_RNA) where: Base-Base interactions energy: -38.694 where: short stacking energy: -38.574 Base-Backbone interact. energy: 0.045 local terms energy: -63.797188 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -6.709 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: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -87.096409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.096409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.096409 (E_RNA) where: Base-Base interactions energy: -38.221 where: short stacking energy: -34.998 Base-Backbone interact. energy: -0.860 local terms energy: -48.015417 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -4.174 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: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -88.975389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.975389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.975389 (E_RNA) where: Base-Base interactions energy: -46.616 where: short stacking energy: -21.357 Base-Backbone interact. energy: -1.413 local terms energy: -40.946714 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -9.010 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: 2.946 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: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -260.387521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.387521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.387521 (E_RNA) where: Base-Base interactions energy: -161.197 where: short stacking energy: -95.684 Base-Backbone interact. energy: -0.008 local terms energy: -99.182337 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -27.796 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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -262.773969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.773969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.773969 (E_RNA) where: Base-Base interactions energy: -177.688 where: short stacking energy: -72.099 Base-Backbone interact. energy: -1.065 local terms energy: -84.021474 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -233.250137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.250137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.250137 (E_RNA) where: Base-Base interactions energy: -153.581 where: short stacking energy: -68.985 Base-Backbone interact. energy: -0.146 local terms energy: -79.522847 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -14.574 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: 95 Temperature: 1.050000 Total energy: -191.372510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.372510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.372510 (E_RNA) where: Base-Base interactions energy: -113.388 where: short stacking energy: -65.722 Base-Backbone interact. energy: -0.014 local terms energy: -77.970816 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -14.387 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: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -171.592722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.592722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.592722 (E_RNA) where: Base-Base interactions energy: -102.032 where: short stacking energy: -52.668 Base-Backbone interact. energy: -0.829 local terms energy: -68.731989 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -12.916 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -109.644676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.644676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.644676 (E_RNA) where: Base-Base interactions energy: -45.445 where: short stacking energy: -30.115 Base-Backbone interact. energy: -0.354 local terms energy: -63.846348 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -0.049 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: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -100.102705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.102705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.102705 (E_RNA) where: Base-Base interactions energy: -42.178 where: short stacking energy: -35.386 Base-Backbone interact. energy: -0.411 local terms energy: -57.514126 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -0.863 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: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -99.187024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.187024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.187024 (E_RNA) where: Base-Base interactions energy: -33.785 where: short stacking energy: -33.159 Base-Backbone interact. energy: -0.636 local terms energy: -64.765977 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -8.423 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: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -110.217411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.217411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.217411 (E_RNA) where: Base-Base interactions energy: -46.349 where: short stacking energy: -26.812 Base-Backbone interact. energy: -0.404 local terms energy: -63.465049 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: 0.398 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: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -88.573865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.573865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.573865 (E_RNA) where: Base-Base interactions energy: -39.407 where: short stacking energy: -22.889 Base-Backbone interact. energy: 2.434 local terms energy: -51.600861 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -9.957 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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -269.974134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.974134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.974134 (E_RNA) where: Base-Base interactions energy: -179.604 where: short stacking energy: -75.647 Base-Backbone interact. energy: -0.016 local terms energy: -90.354437 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -22.915 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: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -250.443432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.443432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.443432 (E_RNA) where: Base-Base interactions energy: -149.104 where: short stacking energy: -87.225 Base-Backbone interact. energy: -0.007 local terms energy: -101.332539 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -30.694 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: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -233.531771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.531771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.531771 (E_RNA) where: Base-Base interactions energy: -151.625 where: short stacking energy: -64.950 Base-Backbone interact. energy: -1.133 local terms energy: -80.773428 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -13.325 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -185.340183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.340183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.340183 (E_RNA) where: Base-Base interactions energy: -102.954 where: short stacking energy: -52.652 Base-Backbone interact. energy: -0.728 local terms energy: -81.657824 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -8.881 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -167.542187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.542187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.542187 (E_RNA) where: Base-Base interactions energy: -96.316 where: short stacking energy: -45.224 Base-Backbone interact. energy: 1.944 local terms energy: -73.170150 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -9.574 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: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -113.543390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.543390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.543390 (E_RNA) where: Base-Base interactions energy: -57.688 where: short stacking energy: -42.138 Base-Backbone interact. energy: -0.456 local terms energy: -55.399351 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -4.906 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: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -109.222867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.222867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.222867 (E_RNA) where: Base-Base interactions energy: -42.133 where: short stacking energy: -31.488 Base-Backbone interact. energy: -0.141 local terms energy: -66.948614 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -98.050616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.050616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.050616 (E_RNA) where: Base-Base interactions energy: -33.112 where: short stacking energy: -28.098 Base-Backbone interact. energy: -0.019 local terms energy: -64.919856 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -11.249 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: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -93.610487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.610487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.610487 (E_RNA) where: Base-Base interactions energy: -42.660 where: short stacking energy: -17.456 Base-Backbone interact. energy: -0.400 local terms energy: -50.550925 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -91.428402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.428402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.428402 (E_RNA) where: Base-Base interactions energy: -42.171 where: short stacking energy: -32.183 Base-Backbone interact. energy: -0.162 local terms energy: -49.095134 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: 5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -265.145645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.145645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.145645 (E_RNA) where: Base-Base interactions energy: -178.520 where: short stacking energy: -80.699 Base-Backbone interact. energy: 0.383 local terms energy: -87.009392 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -19.135 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: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -246.720521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.720521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.720521 (E_RNA) where: Base-Base interactions energy: -156.951 where: short stacking energy: -84.858 Base-Backbone interact. energy: -0.008 local terms energy: -89.760585 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -25.886 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: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -233.806227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.806227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.806227 (E_RNA) where: Base-Base interactions energy: -154.839 where: short stacking energy: -61.489 Base-Backbone interact. energy: 0.215 local terms energy: -79.181675 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -12.385 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: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -196.270027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.270027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.270027 (E_RNA) where: Base-Base interactions energy: -121.611 where: short stacking energy: -70.704 Base-Backbone interact. energy: -0.078 local terms energy: -74.581100 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -20.778 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: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -163.013955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.013955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.013955 (E_RNA) where: Base-Base interactions energy: -89.719 where: short stacking energy: -51.432 Base-Backbone interact. energy: -0.160 local terms energy: -73.134470 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -13.477 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: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -124.964719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.964719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.964719 (E_RNA) where: Base-Base interactions energy: -53.929 where: short stacking energy: -46.283 Base-Backbone interact. energy: -0.181 local terms energy: -70.855452 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -13.456 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -117.841379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.841379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.841379 (E_RNA) where: Base-Base interactions energy: -58.852 where: short stacking energy: -31.845 Base-Backbone interact. energy: -0.474 local terms energy: -58.514724 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -11.013 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -4.636 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -103.619021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.619021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.619021 (E_RNA) where: Base-Base interactions energy: -29.017 where: short stacking energy: -29.317 Base-Backbone interact. energy: -0.077 local terms energy: -74.524790 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -8.875 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: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -90.859272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.859272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.859272 (E_RNA) where: Base-Base interactions energy: -28.467 where: short stacking energy: -22.007 Base-Backbone interact. energy: -0.093 local terms energy: -62.299010 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -13.615 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: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -88.320722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.320722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.320722 (E_RNA) where: Base-Base interactions energy: -28.678 where: short stacking energy: -24.880 Base-Backbone interact. energy: -0.002 local terms energy: -59.640708 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -269.561966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.561966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.561966 (E_RNA) where: Base-Base interactions energy: -178.961 where: short stacking energy: -75.263 Base-Backbone interact. energy: -1.402 local terms energy: -89.198837 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -21.199 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: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -255.431217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.431217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.431217 (E_RNA) where: Base-Base interactions energy: -159.962 where: short stacking energy: -79.512 Base-Backbone interact. energy: -0.004 local terms energy: -95.465711 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -25.229 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: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -226.978405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.978405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.978405 (E_RNA) where: Base-Base interactions energy: -147.517 where: short stacking energy: -60.183 Base-Backbone interact. energy: -0.977 local terms energy: -78.484441 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -10.476 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -186.018565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.018565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.018565 (E_RNA) where: Base-Base interactions energy: -108.617 where: short stacking energy: -62.917 Base-Backbone interact. energy: -0.022 local terms energy: -77.379075 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -163.771449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.771449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.771449 (E_RNA) where: Base-Base interactions energy: -90.137 where: short stacking energy: -50.278 Base-Backbone interact. energy: -0.906 local terms energy: -72.728839 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -11.689 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: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -105.898744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.898744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.898744 (E_RNA) where: Base-Base interactions energy: -41.855 where: short stacking energy: -35.173 Base-Backbone interact. energy: -0.131 local terms energy: -63.913277 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -4.161 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: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -100.440610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.440610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.440610 (E_RNA) where: Base-Base interactions energy: -37.497 where: short stacking energy: -32.526 Base-Backbone interact. energy: 0.725 local terms energy: -63.668812 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -6.790 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: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -97.441131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.441131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.441131 (E_RNA) where: Base-Base interactions energy: -33.474 where: short stacking energy: -28.086 Base-Backbone interact. energy: -0.033 local terms energy: -63.933751 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: 2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -100.918336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.918336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.918336 (E_RNA) where: Base-Base interactions energy: -39.929 where: short stacking energy: -24.119 Base-Backbone interact. energy: 0.321 local terms energy: -61.309941 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -4.480 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: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -89.251853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.251853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.251853 (E_RNA) where: Base-Base interactions energy: -32.388 where: short stacking energy: -17.041 Base-Backbone interact. energy: 0.722 local terms energy: -57.585595 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -2.890 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: 99 Temperature: 0.900000 Total energy: -268.816568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.816568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.816568 (E_RNA) where: Base-Base interactions energy: -175.717 where: short stacking energy: -81.580 Base-Backbone interact. energy: 0.513 local terms energy: -93.612799 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -14.719 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: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -246.269258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.269258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.269258 (E_RNA) where: Base-Base interactions energy: -162.304 where: short stacking energy: -76.326 Base-Backbone interact. energy: -0.044 local terms energy: -83.920700 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -214.517583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.517583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.517583 (E_RNA) where: Base-Base interactions energy: -135.690 where: short stacking energy: -55.748 Base-Backbone interact. energy: -0.824 local terms energy: -78.003975 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -14.113 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: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -157.629564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.629564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.629564 (E_RNA) where: Base-Base interactions energy: -78.846 where: short stacking energy: -45.042 Base-Backbone interact. energy: -0.076 local terms energy: -78.707680 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -162.548038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.548038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.548038 (E_RNA) where: Base-Base interactions energy: -90.845 where: short stacking energy: -55.442 Base-Backbone interact. energy: -0.675 local terms energy: -71.027965 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -10.276 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: 99 Temperature: 1.150000 Total energy: -131.057274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.057274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.057274 (E_RNA) where: Base-Base interactions energy: -67.898 where: short stacking energy: -41.364 Base-Backbone interact. energy: -0.556 local terms energy: -62.603452 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -0.248 tors. eta vs tors. theta energy: -12.300 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: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -119.646874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.646874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.646874 (E_RNA) where: Base-Base interactions energy: -54.463 where: short stacking energy: -54.463 Base-Backbone interact. energy: 2.390 local terms energy: -67.573843 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -11.192 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: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -95.216265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.216265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.216265 (E_RNA) where: Base-Base interactions energy: -26.940 where: short stacking energy: -27.060 Base-Backbone interact. energy: 1.023 local terms energy: -69.299901 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -7.885 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: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -98.719102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.719102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.719102 (E_RNA) where: Base-Base interactions energy: -38.515 where: short stacking energy: -36.238 Base-Backbone interact. energy: -0.009 local terms energy: -60.195418 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -11.248 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: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -89.867155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.867155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.867155 (E_RNA) where: Base-Base interactions energy: -44.527 where: short stacking energy: -13.082 Base-Backbone interact. energy: -0.204 local terms energy: -45.136062 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -0.560 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: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -272.683798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.683798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.683798 (E_RNA) where: Base-Base interactions energy: -180.239 where: short stacking energy: -74.688 Base-Backbone interact. energy: -0.499 local terms energy: -91.945303 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -21.118 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: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -247.777595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.777595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.777595 (E_RNA) where: Base-Base interactions energy: -161.724 where: short stacking energy: -77.072 Base-Backbone interact. energy: 2.033 local terms energy: -88.086205 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -239.386283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.386283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.386283 (E_RNA) where: Base-Base interactions energy: -148.773 where: short stacking energy: -69.787 Base-Backbone interact. energy: -0.966 local terms energy: -89.647365 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -136.969727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.969727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.969727 (E_RNA) where: Base-Base interactions energy: -54.145 where: short stacking energy: -48.577 Base-Backbone interact. energy: -1.088 local terms energy: -81.737500 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -10.452 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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -141.423344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.423344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.423344 (E_RNA) where: Base-Base interactions energy: -68.130 where: short stacking energy: -39.331 Base-Backbone interact. energy: -0.165 local terms energy: -73.128576 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -137.706887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.706887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.706887 (E_RNA) where: Base-Base interactions energy: -72.146 where: short stacking energy: -39.147 Base-Backbone interact. energy: -0.003 local terms energy: -65.557248 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -7.469 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: 100 Temperature: 1.200000 Total energy: -96.552729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.552729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.552729 (E_RNA) where: Base-Base interactions energy: -35.237 where: short stacking energy: -32.025 Base-Backbone interact. energy: -0.811 local terms energy: -60.504411 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -2.461 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: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -95.747579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.747579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.747579 (E_RNA) where: Base-Base interactions energy: -35.652 where: short stacking energy: -29.971 Base-Backbone interact. energy: 0.091 local terms energy: -60.186167 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -10.501 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -3.672 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -81.158021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.158021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.158021 (E_RNA) where: Base-Base interactions energy: -21.381 where: short stacking energy: -18.607 Base-Backbone interact. energy: 1.091 local terms energy: -60.868020 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: 3.655 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: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -85.493877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.493877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.493877 (E_RNA) where: Base-Base interactions energy: -39.401 where: short stacking energy: -29.489 Base-Backbone interact. energy: -0.191 local terms energy: -45.902023 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -2.986 tors. eta vs tors. theta energy: 0.300 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: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -266.202378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.202378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.202378 (E_RNA) where: Base-Base interactions energy: -172.343 where: short stacking energy: -74.824 Base-Backbone interact. energy: -0.733 local terms energy: -93.126437 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -243.765410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.765410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.765410 (E_RNA) where: Base-Base interactions energy: -160.037 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.005 local terms energy: -83.724359 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -15.924 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: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -232.056027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.056027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.056027 (E_RNA) where: Base-Base interactions energy: -137.063 where: short stacking energy: -55.538 Base-Backbone interact. energy: -0.337 local terms energy: -94.656411 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -18.099 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -147.598315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.598315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.598315 (E_RNA) where: Base-Base interactions energy: -75.166 where: short stacking energy: -54.072 Base-Backbone interact. energy: -0.183 local terms energy: -72.250022 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -13.400 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: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -118.037498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.037498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.037498 (E_RNA) where: Base-Base interactions energy: -44.567 where: short stacking energy: -26.804 Base-Backbone interact. energy: -0.233 local terms energy: -73.237268 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -152.105435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.105435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.105435 (E_RNA) where: Base-Base interactions energy: -77.423 where: short stacking energy: -50.613 Base-Backbone interact. energy: -0.135 local terms energy: -74.547861 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -13.157 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: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -111.568478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.568478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.568478 (E_RNA) where: Base-Base interactions energy: -37.957 where: short stacking energy: -37.957 Base-Backbone interact. energy: -0.178 local terms energy: -73.433144 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -6.933 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: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -100.817742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.817742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.817742 (E_RNA) where: Base-Base interactions energy: -39.231 where: short stacking energy: -31.976 Base-Backbone interact. energy: -0.421 local terms energy: -61.166451 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -4.137 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: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -95.374891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.374891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.374891 (E_RNA) where: Base-Base interactions energy: -30.188 where: short stacking energy: -30.188 Base-Backbone interact. energy: -0.075 local terms energy: -65.111598 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -8.628 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: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -87.338318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.338318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.338318 (E_RNA) where: Base-Base interactions energy: -31.301 where: short stacking energy: -21.708 Base-Backbone interact. energy: -1.211 local terms energy: -54.825595 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -12.426 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: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -267.588018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.588018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.588018 (E_RNA) where: Base-Base interactions energy: -171.582 where: short stacking energy: -76.560 Base-Backbone interact. energy: -0.850 local terms energy: -95.156376 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -26.685 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: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -241.711406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.711406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.711406 (E_RNA) where: Base-Base interactions energy: -154.179 where: short stacking energy: -76.003 Base-Backbone interact. energy: -0.004 local terms energy: -87.528015 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -19.021 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: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -228.844264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.844264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.844264 (E_RNA) where: Base-Base interactions energy: -150.082 where: short stacking energy: -64.698 Base-Backbone interact. energy: -0.350 local terms energy: -78.412415 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -12.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -116.639675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.639675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.639675 (E_RNA) where: Base-Base interactions energy: -43.112 where: short stacking energy: -39.392 Base-Backbone interact. energy: -0.239 local terms energy: -73.288227 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -4.469 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: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -142.511275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.511275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.511275 (E_RNA) where: Base-Base interactions energy: -72.435 where: short stacking energy: -46.637 Base-Backbone interact. energy: 0.181 local terms energy: -70.256888 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -11.178 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: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -133.861654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.861654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.861654 (E_RNA) where: Base-Base interactions energy: -69.999 where: short stacking energy: -48.239 Base-Backbone interact. energy: 0.366 local terms energy: -64.228721 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -11.084 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: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -115.958704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.958704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.958704 (E_RNA) where: Base-Base interactions energy: -46.162 where: short stacking energy: -29.240 Base-Backbone interact. energy: -0.014 local terms energy: -69.782365 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -97.686106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.686106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.686106 (E_RNA) where: Base-Base interactions energy: -42.548 where: short stacking energy: -35.104 Base-Backbone interact. energy: -0.191 local terms energy: -54.946527 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: 1.322 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: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -86.305050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.305050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.305050 (E_RNA) where: Base-Base interactions energy: -36.693 where: short stacking energy: -28.623 Base-Backbone interact. energy: -0.350 local terms energy: -49.261968 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -3.345 tors. eta vs tors. theta energy: 2.103 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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -85.725259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.725259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.725259 (E_RNA) where: Base-Base interactions energy: -25.308 where: short stacking energy: -25.808 Base-Backbone interact. energy: 0.458 local terms energy: -60.875344 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -11.572 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: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -268.522913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.522913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.522913 (E_RNA) where: Base-Base interactions energy: -177.216 where: short stacking energy: -85.748 Base-Backbone interact. energy: -0.292 local terms energy: -91.015798 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -24.464 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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -225.840655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.840655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.840655 (E_RNA) where: Base-Base interactions energy: -148.489 where: short stacking energy: -68.465 Base-Backbone interact. energy: -1.064 local terms energy: -76.287174 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -15.424 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -234.420636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.420636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.420636 (E_RNA) where: Base-Base interactions energy: -149.147 where: short stacking energy: -70.580 Base-Backbone interact. energy: -0.004 local terms energy: -85.268919 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -21.078 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: 103 Temperature: 1.050000 Total energy: -167.854731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.854731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.854731 (E_RNA) where: Base-Base interactions energy: -97.298 where: short stacking energy: -61.412 Base-Backbone interact. energy: -0.457 local terms energy: -70.099888 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -14.172 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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -121.362904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.362904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.362904 (E_RNA) where: Base-Base interactions energy: -49.314 where: short stacking energy: -34.603 Base-Backbone interact. energy: -0.049 local terms energy: -71.999555 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -8.747 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: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -120.493826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.493826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.493826 (E_RNA) where: Base-Base interactions energy: -46.199 where: short stacking energy: -31.852 Base-Backbone interact. energy: 2.149 local terms energy: -76.443666 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -9.430 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: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -100.056851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.056851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.056851 (E_RNA) where: Base-Base interactions energy: -38.740 where: short stacking energy: -38.740 Base-Backbone interact. energy: -0.118 local terms energy: -61.198503 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -5.740 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: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -90.665177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.665177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.665177 (E_RNA) where: Base-Base interactions energy: -33.126 where: short stacking energy: -17.905 Base-Backbone interact. energy: -0.093 local terms energy: -57.446440 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -10.826 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: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -100.579993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.579993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.579993 (E_RNA) where: Base-Base interactions energy: -34.733 where: short stacking energy: -34.260 Base-Backbone interact. energy: 0.147 local terms energy: -65.994104 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -89.929251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.929251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.929251 (E_RNA) where: Base-Base interactions energy: -25.820 where: short stacking energy: -24.239 Base-Backbone interact. energy: -0.301 local terms energy: -63.807568 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -7.704 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: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -267.968844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.968844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.968844 (E_RNA) where: Base-Base interactions energy: -182.484 where: short stacking energy: -79.003 Base-Backbone interact. energy: -0.645 local terms energy: -84.839244 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -9.378 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: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -228.917452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.917452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.917452 (E_RNA) where: Base-Base interactions energy: -141.485 where: short stacking energy: -63.751 Base-Backbone interact. energy: -0.116 local terms energy: -87.316941 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -19.184 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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -235.066099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.066099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.066099 (E_RNA) where: Base-Base interactions energy: -157.582 where: short stacking energy: -68.885 Base-Backbone interact. energy: -1.038 local terms energy: -76.445313 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -188.436124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.436124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.436124 (E_RNA) where: Base-Base interactions energy: -106.619 where: short stacking energy: -68.164 Base-Backbone interact. energy: -0.107 local terms energy: -81.710901 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -21.885 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: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -131.389700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.389700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.389700 (E_RNA) where: Base-Base interactions energy: -69.263 where: short stacking energy: -47.896 Base-Backbone interact. energy: 0.071 local terms energy: -62.197374 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -101.592843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.592843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.592843 (E_RNA) where: Base-Base interactions energy: -42.849 where: short stacking energy: -30.240 Base-Backbone interact. energy: -0.622 local terms energy: -58.122135 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: 1.834 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: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -101.303093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.303093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.303093 (E_RNA) where: Base-Base interactions energy: -37.482 where: short stacking energy: -32.875 Base-Backbone interact. energy: -0.026 local terms energy: -63.794710 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -99.633857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.633857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.633857 (E_RNA) where: Base-Base interactions energy: -32.267 where: short stacking energy: -30.576 Base-Backbone interact. energy: 0.592 local terms energy: -67.959047 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -1.051 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: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -93.081451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.081451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.081451 (E_RNA) where: Base-Base interactions energy: -33.409 where: short stacking energy: -32.600 Base-Backbone interact. energy: -0.106 local terms energy: -59.566434 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -90.558260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.558260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.558260 (E_RNA) where: Base-Base interactions energy: -28.294 where: short stacking energy: -28.294 Base-Backbone interact. energy: 0.338 local terms energy: -62.601649 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -3.396 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: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -273.950904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.950904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.950904 (E_RNA) where: Base-Base interactions energy: -176.730 where: short stacking energy: -73.923 Base-Backbone interact. energy: -0.116 local terms energy: -97.104787 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -24.637 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -258.995860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.995860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.995860 (E_RNA) where: Base-Base interactions energy: -174.600 where: short stacking energy: -71.911 Base-Backbone interact. energy: 1.852 local terms energy: -86.248246 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -211.833801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.833801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.833801 (E_RNA) where: Base-Base interactions energy: -126.214 where: short stacking energy: -54.542 Base-Backbone interact. energy: -0.530 local terms energy: -85.089755 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -16.885 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: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -129.217458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.217458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.217458 (E_RNA) where: Base-Base interactions energy: -51.698 where: short stacking energy: -40.343 Base-Backbone interact. energy: -0.690 local terms energy: -76.829492 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -165.663553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.663553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.663553 (E_RNA) where: Base-Base interactions energy: -88.532 where: short stacking energy: -51.751 Base-Backbone interact. energy: -0.105 local terms energy: -77.027477 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -116.677333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.677333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.677333 (E_RNA) where: Base-Base interactions energy: -50.845 where: short stacking energy: -36.593 Base-Backbone interact. energy: -0.097 local terms energy: -65.734773 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: 1.362 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: 105 Temperature: 1.200000 Total energy: -111.327913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.327913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.327913 (E_RNA) where: Base-Base interactions energy: -44.815 where: short stacking energy: -36.463 Base-Backbone interact. energy: -0.190 local terms energy: -66.322101 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -8.629 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: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -111.707394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.707394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.707394 (E_RNA) where: Base-Base interactions energy: -53.031 where: short stacking energy: -40.906 Base-Backbone interact. energy: -0.256 local terms energy: -58.420503 where: bonds (distance) C4'-P energy: -8.231 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -8.428 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: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -87.121554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.121554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.121554 (E_RNA) where: Base-Base interactions energy: -30.112 where: short stacking energy: -29.940 Base-Backbone interact. energy: 0.705 local terms energy: -57.714522 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -6.583 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -6.126 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: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -99.597858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.597858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.597858 (E_RNA) where: Base-Base interactions energy: -49.658 where: short stacking energy: -39.152 Base-Backbone interact. energy: -0.076 local terms energy: -49.864242 where: bonds (distance) C4'-P energy: -8.036 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -7.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -278.611387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.611387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.611387 (E_RNA) where: Base-Base interactions energy: -183.218 where: short stacking energy: -81.958 Base-Backbone interact. energy: 0.476 local terms energy: -95.869427 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -21.772 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: 106 Temperature: 0.950000 Total energy: -226.088779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.088779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.088779 (E_RNA) where: Base-Base interactions energy: -151.608 where: short stacking energy: -56.604 Base-Backbone interact. energy: -0.556 local terms energy: -73.924465 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -7.723 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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -210.581544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.581544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.581544 (E_RNA) where: Base-Base interactions energy: -131.912 where: short stacking energy: -57.369 Base-Backbone interact. energy: -0.147 local terms energy: -78.522415 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -18.241 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: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -176.353100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.353100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.353100 (E_RNA) where: Base-Base interactions energy: -97.757 where: short stacking energy: -53.699 Base-Backbone interact. energy: -0.786 local terms energy: -77.810401 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -14.592 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: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -167.588551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.588551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.588551 (E_RNA) where: Base-Base interactions energy: -90.240 where: short stacking energy: -46.128 Base-Backbone interact. energy: -0.148 local terms energy: -77.201234 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -10.828 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: 106 Temperature: 1.150000 Total energy: -109.672471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.672471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.672471 (E_RNA) where: Base-Base interactions energy: -45.763 where: short stacking energy: -24.339 Base-Backbone interact. energy: -0.861 local terms energy: -63.048327 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: 4.035 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: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -108.743766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.743766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.743766 (E_RNA) where: Base-Base interactions energy: -43.766 where: short stacking energy: -43.766 Base-Backbone interact. energy: -0.145 local terms energy: -64.832607 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -3.924 tors. eta vs tors. theta energy: -11.065 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: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -93.475417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.475417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.475417 (E_RNA) where: Base-Base interactions energy: -38.604 where: short stacking energy: -31.158 Base-Backbone interact. energy: -0.261 local terms energy: -54.609768 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -90.466060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.466060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.466060 (E_RNA) where: Base-Base interactions energy: -34.163 where: short stacking energy: -31.937 Base-Backbone interact. energy: 0.530 local terms energy: -56.832534 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -8.096 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: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -85.018064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.018064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.018064 (E_RNA) where: Base-Base interactions energy: -28.191 where: short stacking energy: -13.569 Base-Backbone interact. energy: 0.188 local terms energy: -57.015880 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -1.523 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: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -266.352484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.352484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.352484 (E_RNA) where: Base-Base interactions energy: -180.053 where: short stacking energy: -78.615 Base-Backbone interact. energy: 0.087 local terms energy: -86.387160 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -20.380 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: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -247.599417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.599417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.599417 (E_RNA) where: Base-Base interactions energy: -169.363 where: short stacking energy: -73.170 Base-Backbone interact. energy: -0.267 local terms energy: -77.969420 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -15.280 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: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -240.211506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.211506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.211506 (E_RNA) where: Base-Base interactions energy: -160.892 where: short stacking energy: -66.934 Base-Backbone interact. energy: -0.201 local terms energy: -79.118417 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -18.638 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: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -170.586046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.586046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.586046 (E_RNA) where: Base-Base interactions energy: -96.790 where: short stacking energy: -55.134 Base-Backbone interact. energy: -0.305 local terms energy: -73.491093 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -8.403 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: 107 Temperature: 1.100000 Total energy: -165.583585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.583585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.583585 (E_RNA) where: Base-Base interactions energy: -96.558 where: short stacking energy: -50.157 Base-Backbone interact. energy: -1.476 local terms energy: -67.548842 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -113.216421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.216421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.216421 (E_RNA) where: Base-Base interactions energy: -52.857 where: short stacking energy: -48.727 Base-Backbone interact. energy: 0.578 local terms energy: -60.936988 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -5.320 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: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -110.626158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.626158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.626158 (E_RNA) where: Base-Base interactions energy: -43.352 where: short stacking energy: -40.300 Base-Backbone interact. energy: -0.027 local terms energy: -67.247049 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -5.943 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: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -103.491107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.491107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.491107 (E_RNA) where: Base-Base interactions energy: -41.080 where: short stacking energy: -31.441 Base-Backbone interact. energy: -0.149 local terms energy: -62.261689 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -101.663791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.663791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.663791 (E_RNA) where: Base-Base interactions energy: -39.204 where: short stacking energy: -39.204 Base-Backbone interact. energy: -0.088 local terms energy: -62.372351 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -81.744208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.744208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.744208 (E_RNA) where: Base-Base interactions energy: -24.815 where: short stacking energy: -23.516 Base-Backbone interact. energy: -0.016 local terms energy: -56.912852 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -4.959 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: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -271.630424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.630424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.630424 (E_RNA) where: Base-Base interactions energy: -178.791 where: short stacking energy: -74.348 Base-Backbone interact. energy: -2.622 local terms energy: -90.217240 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -21.937 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: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -247.581830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.581830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.581830 (E_RNA) where: Base-Base interactions energy: -172.489 where: short stacking energy: -57.192 Base-Backbone interact. energy: -0.514 local terms energy: -74.578817 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -18.351 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: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -238.941854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.941854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.941854 (E_RNA) where: Base-Base interactions energy: -157.100 where: short stacking energy: -73.382 Base-Backbone interact. energy: -0.567 local terms energy: -81.274860 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -180.050655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.050655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.050655 (E_RNA) where: Base-Base interactions energy: -97.693 where: short stacking energy: -53.781 Base-Backbone interact. energy: -0.490 local terms energy: -81.868117 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -11.761 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -118.976191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.976191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.976191 (E_RNA) where: Base-Base interactions energy: -45.984 where: short stacking energy: -45.602 Base-Backbone interact. energy: -0.321 local terms energy: -72.671996 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -7.529 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: 108 Temperature: 1.150000 Total energy: -138.171276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.171276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.171276 (E_RNA) where: Base-Base interactions energy: -66.550 where: short stacking energy: -29.783 Base-Backbone interact. energy: -0.350 local terms energy: -71.270837 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -6.164 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: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -106.527076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.527076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.527076 (E_RNA) where: Base-Base interactions energy: -43.518 where: short stacking energy: -35.344 Base-Backbone interact. energy: -0.379 local terms energy: -62.629920 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -4.418 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: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -105.148525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.148525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.148525 (E_RNA) where: Base-Base interactions energy: -44.455 where: short stacking energy: -39.698 Base-Backbone interact. energy: -0.128 local terms energy: -60.565587 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -6.926 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: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -89.277899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.277899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.277899 (E_RNA) where: Base-Base interactions energy: -22.105 where: short stacking energy: -22.105 Base-Backbone interact. energy: -0.044 local terms energy: -67.128174 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -2.046 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: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -85.244928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.244928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.244928 (E_RNA) where: Base-Base interactions energy: -30.031 where: short stacking energy: -27.121 Base-Backbone interact. energy: -0.070 local terms energy: -55.143876 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -10.686 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: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -277.248595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.248595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.248595 (E_RNA) where: Base-Base interactions energy: -180.651 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.631 local terms energy: -95.966444 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -240.129518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.129518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.129518 (E_RNA) where: Base-Base interactions energy: -144.223 where: short stacking energy: -77.054 Base-Backbone interact. energy: -0.127 local terms energy: -95.779519 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -231.007827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.007827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.007827 (E_RNA) where: Base-Base interactions energy: -154.835 where: short stacking energy: -67.079 Base-Backbone interact. energy: -0.303 local terms energy: -75.869547 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -15.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -172.370161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.370161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.370161 (E_RNA) where: Base-Base interactions energy: -100.822 where: short stacking energy: -54.109 Base-Backbone interact. energy: -0.072 local terms energy: -71.475366 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -10.190 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -117.427001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.427001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.427001 (E_RNA) where: Base-Base interactions energy: -47.690 where: short stacking energy: -43.199 Base-Backbone interact. energy: 0.185 local terms energy: -69.921956 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -7.053 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -137.042582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.042582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.042582 (E_RNA) where: Base-Base interactions energy: -72.271 where: short stacking energy: -39.147 Base-Backbone interact. energy: 0.094 local terms energy: -64.865522 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -3.655 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: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -110.511990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.511990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.511990 (E_RNA) where: Base-Base interactions energy: -47.783 where: short stacking energy: -45.836 Base-Backbone interact. energy: -0.231 local terms energy: -62.497857 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -9.680 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -8.597 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: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -98.656882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.656882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.656882 (E_RNA) where: Base-Base interactions energy: -34.510 where: short stacking energy: -19.045 Base-Backbone interact. energy: -0.245 local terms energy: -63.902240 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -1.824 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: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -115.825885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.825885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.825885 (E_RNA) where: Base-Base interactions energy: -57.209 where: short stacking energy: -32.300 Base-Backbone interact. energy: -0.291 local terms energy: -58.325693 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -3.560 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: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -83.370390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.370390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.370390 (E_RNA) where: Base-Base interactions energy: -32.214 where: short stacking energy: -30.041 Base-Backbone interact. energy: 0.602 local terms energy: -51.757995 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -268.059824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.059824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.059824 (E_RNA) where: Base-Base interactions energy: -178.525 where: short stacking energy: -72.596 Base-Backbone interact. energy: -0.006 local terms energy: -89.528795 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -24.560 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: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -270.297032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.297032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.297032 (E_RNA) where: Base-Base interactions energy: -179.922 where: short stacking energy: -65.205 Base-Backbone interact. energy: -0.325 local terms energy: -90.049618 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -220.738171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.738171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.738171 (E_RNA) where: Base-Base interactions energy: -139.530 where: short stacking energy: -62.168 Base-Backbone interact. energy: 0.451 local terms energy: -81.659096 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -15.772 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -154.607144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.607144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.607144 (E_RNA) where: Base-Base interactions energy: -76.650 where: short stacking energy: -46.294 Base-Backbone interact. energy: -0.133 local terms energy: -77.824447 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -167.231995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.231995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.231995 (E_RNA) where: Base-Base interactions energy: -100.191 where: short stacking energy: -49.713 Base-Backbone interact. energy: -0.384 local terms energy: -66.657815 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -4.718 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: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -117.915175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.915175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.915175 (E_RNA) where: Base-Base interactions energy: -56.730 where: short stacking energy: -35.904 Base-Backbone interact. energy: -0.423 local terms energy: -60.762616 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -1.794 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -112.668887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.668887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.668887 (E_RNA) where: Base-Base interactions energy: -47.685 where: short stacking energy: -44.945 Base-Backbone interact. energy: 0.270 local terms energy: -65.253862 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -5.973 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -5.522 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: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -96.486026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.486026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.486026 (E_RNA) where: Base-Base interactions energy: -30.434 where: short stacking energy: -30.659 Base-Backbone interact. energy: -0.312 local terms energy: -65.739470 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -2.484 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -105.577623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.577623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.577623 (E_RNA) where: Base-Base interactions energy: -41.118 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.718 local terms energy: -63.742210 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -92.621172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.621172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.621172 (E_RNA) where: Base-Base interactions energy: -31.037 where: short stacking energy: -27.047 Base-Backbone interact. energy: -2.591 local terms energy: -58.992969 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -0.209 tors. eta vs tors. theta energy: -1.687 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: 111 Temperature: 0.900000 Total energy: -262.733529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.733529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.733529 (E_RNA) where: Base-Base interactions energy: -178.067 where: short stacking energy: -79.868 Base-Backbone interact. energy: -0.039 local terms energy: -84.627202 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -20.360 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: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -265.927994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.927994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.927994 (E_RNA) where: Base-Base interactions energy: -172.160 where: short stacking energy: -71.857 Base-Backbone interact. energy: -0.341 local terms energy: -93.426355 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -233.071887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.071887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.071887 (E_RNA) where: Base-Base interactions energy: -157.728 where: short stacking energy: -73.982 Base-Backbone interact. energy: 0.470 local terms energy: -75.814100 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -163.840296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.840296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.840296 (E_RNA) where: Base-Base interactions energy: -90.207 where: short stacking energy: -62.427 Base-Backbone interact. energy: -0.059 local terms energy: -73.574871 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -15.393 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: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -148.806115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.806115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.806115 (E_RNA) where: Base-Base interactions energy: -81.923 where: short stacking energy: -45.888 Base-Backbone interact. energy: -0.334 local terms energy: -66.549974 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -13.949 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -99.503992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.503992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.503992 (E_RNA) where: Base-Base interactions energy: -31.067 where: short stacking energy: -27.179 Base-Backbone interact. energy: -1.493 local terms energy: -66.944130 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -99.794829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.794829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.794829 (E_RNA) where: Base-Base interactions energy: -35.860 where: short stacking energy: -34.132 Base-Backbone interact. energy: -0.275 local terms energy: -63.659863 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -2.729 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: 111 Temperature: 1.250000 Total energy: -101.696473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.696473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.696473 (E_RNA) where: Base-Base interactions energy: -42.574 where: short stacking energy: -31.962 Base-Backbone interact. energy: -0.182 local terms energy: -58.940186 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -2.866 tors. eta vs tors. theta energy: -1.821 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: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -105.939886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.939886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.939886 (E_RNA) where: Base-Base interactions energy: -45.710 where: short stacking energy: -45.338 Base-Backbone interact. energy: -0.594 local terms energy: -59.635872 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -91.541502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.541502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.541502 (E_RNA) where: Base-Base interactions energy: -31.922 where: short stacking energy: -22.865 Base-Backbone interact. energy: -0.485 local terms energy: -59.133951 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: 1.806 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: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -270.010780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.010780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.010780 (E_RNA) where: Base-Base interactions energy: -172.576 where: short stacking energy: -82.843 Base-Backbone interact. energy: -0.484 local terms energy: -96.950331 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -23.420 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: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -253.251006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.251006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.251006 (E_RNA) where: Base-Base interactions energy: -168.458 where: short stacking energy: -80.507 Base-Backbone interact. energy: -0.016 local terms energy: -84.777007 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -9.193 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: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -236.264461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.264461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.264461 (E_RNA) where: Base-Base interactions energy: -154.958 where: short stacking energy: -63.731 Base-Backbone interact. energy: -0.253 local terms energy: -81.054171 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -177.825690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.825690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.825690 (E_RNA) where: Base-Base interactions energy: -101.678 where: short stacking energy: -59.126 Base-Backbone interact. energy: -0.155 local terms energy: -75.992662 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -15.917 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -158.048873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.048873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.048873 (E_RNA) where: Base-Base interactions energy: -85.198 where: short stacking energy: -33.288 Base-Backbone interact. energy: -0.964 local terms energy: -71.887009 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -109.108189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.108189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.108189 (E_RNA) where: Base-Base interactions energy: -48.811 where: short stacking energy: -40.767 Base-Backbone interact. energy: -0.164 local terms energy: -60.133062 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -105.944756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.944756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.944756 (E_RNA) where: Base-Base interactions energy: -55.371 where: short stacking energy: -28.447 Base-Backbone interact. energy: -0.401 local terms energy: -50.171979 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -2.846 tors. eta vs tors. theta energy: -2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -99.531159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.531159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531159 (E_RNA) where: Base-Base interactions energy: -34.581 where: short stacking energy: -32.123 Base-Backbone interact. energy: -0.134 local terms energy: -64.816223 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -11.695 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: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -119.799299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.799299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.799299 (E_RNA) where: Base-Base interactions energy: -57.747 where: short stacking energy: -24.526 Base-Backbone interact. energy: -0.225 local terms energy: -61.827100 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -0.212 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: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -84.694383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.694383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.694383 (E_RNA) where: Base-Base interactions energy: -31.188 where: short stacking energy: -24.892 Base-Backbone interact. energy: 0.424 local terms energy: -53.930591 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -10.179 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -2.633 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: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -267.145168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.145168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.145168 (E_RNA) where: Base-Base interactions energy: -166.355 where: short stacking energy: -77.582 Base-Backbone interact. energy: -0.788 local terms energy: -100.002455 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -21.275 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: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -229.160951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.160951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.160951 (E_RNA) where: Base-Base interactions energy: -151.314 where: short stacking energy: -72.797 Base-Backbone interact. energy: -0.312 local terms energy: -77.534823 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -16.624 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -253.922358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.922358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.922358 (E_RNA) where: Base-Base interactions energy: -161.867 where: short stacking energy: -81.558 Base-Backbone interact. energy: -0.018 local terms energy: -92.038076 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -23.257 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: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -179.001271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.001271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.001271 (E_RNA) where: Base-Base interactions energy: -109.954 where: short stacking energy: -58.809 Base-Backbone interact. energy: -0.552 local terms energy: -68.495342 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -7.407 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: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -177.258347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.258347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.258347 (E_RNA) where: Base-Base interactions energy: -106.250 where: short stacking energy: -52.800 Base-Backbone interact. energy: -0.726 local terms energy: -70.282086 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -13.589 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: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -121.581250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.581250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.581250 (E_RNA) where: Base-Base interactions energy: -57.681 where: short stacking energy: -35.610 Base-Backbone interact. energy: -1.391 local terms energy: -62.509020 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -8.284 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: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -108.950912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.950912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.950912 (E_RNA) where: Base-Base interactions energy: -41.801 where: short stacking energy: -24.249 Base-Backbone interact. energy: -0.261 local terms energy: -66.888665 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -105.076591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.076591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.076591 (E_RNA) where: Base-Base interactions energy: -44.681 where: short stacking energy: -40.874 Base-Backbone interact. energy: -0.073 local terms energy: -60.323237 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -11.116 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: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -94.227116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.227116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.227116 (E_RNA) where: Base-Base interactions energy: -33.871 where: short stacking energy: -16.241 Base-Backbone interact. energy: -0.148 local terms energy: -60.207365 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -12.281 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: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -89.331279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.331279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.331279 (E_RNA) where: Base-Base interactions energy: -37.906 where: short stacking energy: -25.659 Base-Backbone interact. energy: 0.604 local terms energy: -52.029799 where: bonds (distance) C4'-P energy: -10.747 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -1.604 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: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -232.328033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.328033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.328033 (E_RNA) where: Base-Base interactions energy: -149.580 where: short stacking energy: -72.326 Base-Backbone interact. energy: -0.246 local terms energy: -82.502111 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -250.074655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.074655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.074655 (E_RNA) where: Base-Base interactions energy: -165.363 where: short stacking energy: -78.125 Base-Backbone interact. energy: -0.379 local terms energy: -84.332906 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -252.001942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.001942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.001942 (E_RNA) where: Base-Base interactions energy: -173.146 where: short stacking energy: -75.973 Base-Backbone interact. energy: -0.012 local terms energy: -78.843943 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -22.257 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: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -183.303295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.303295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.303295 (E_RNA) where: Base-Base interactions energy: -111.509 where: short stacking energy: -66.678 Base-Backbone interact. energy: -0.033 local terms energy: -71.761107 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -178.927171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.927171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.927171 (E_RNA) where: Base-Base interactions energy: -104.827 where: short stacking energy: -50.278 Base-Backbone interact. energy: -0.677 local terms energy: -73.422370 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -112.052187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.052187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.052187 (E_RNA) where: Base-Base interactions energy: -53.599 where: short stacking energy: -25.550 Base-Backbone interact. energy: -0.126 local terms energy: -58.326986 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -7.866 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: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -107.660704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.660704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.660704 (E_RNA) where: Base-Base interactions energy: -41.531 where: short stacking energy: -34.831 Base-Backbone interact. energy: 0.269 local terms energy: -66.398745 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -5.635 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: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -111.010216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.010216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.010216 (E_RNA) where: Base-Base interactions energy: -54.839 where: short stacking energy: -36.972 Base-Backbone interact. energy: -0.008 local terms energy: -56.163371 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -11.590 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -93.182796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.182796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.182796 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -34.684 Base-Backbone interact. energy: -0.061 local terms energy: -53.742584 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -6.935 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: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -85.467199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.467199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.467199 (E_RNA) where: Base-Base interactions energy: -29.436 where: short stacking energy: -23.742 Base-Backbone interact. energy: -0.596 local terms energy: -55.434857 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -0.176 tors. eta vs tors. theta energy: -1.504 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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -243.796122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.796122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.796122 (E_RNA) where: Base-Base interactions energy: -163.011 where: short stacking energy: -68.706 Base-Backbone interact. energy: -0.848 local terms energy: -79.937370 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -14.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -236.237269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.237269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.237269 (E_RNA) where: Base-Base interactions energy: -160.232 where: short stacking energy: -65.358 Base-Backbone interact. energy: 1.102 local terms energy: -77.106985 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -15.657 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -251.854418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.854418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.854418 (E_RNA) where: Base-Base interactions energy: -164.258 where: short stacking energy: -72.920 Base-Backbone interact. energy: -1.349 local terms energy: -86.247186 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -23.874 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: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -172.406256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.406256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.406256 (E_RNA) where: Base-Base interactions energy: -105.588 where: short stacking energy: -44.042 Base-Backbone interact. energy: -0.793 local terms energy: -66.024908 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -12.721 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: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -170.652743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.652743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.652743 (E_RNA) where: Base-Base interactions energy: -94.669 where: short stacking energy: -54.844 Base-Backbone interact. energy: 1.394 local terms energy: -77.377108 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -16.509 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -117.789229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.789229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.789229 (E_RNA) where: Base-Base interactions energy: -53.983 where: short stacking energy: -40.355 Base-Backbone interact. energy: 0.227 local terms energy: -64.033268 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -5.945 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: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -112.432976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.432976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.432976 (E_RNA) where: Base-Base interactions energy: -51.527 where: short stacking energy: -31.689 Base-Backbone interact. energy: 2.622 local terms energy: -63.527575 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -2.888 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: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -102.925222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.925222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.925222 (E_RNA) where: Base-Base interactions energy: -39.592 where: short stacking energy: -36.758 Base-Backbone interact. energy: -0.250 local terms energy: -63.082921 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -7.909 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: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -86.330470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.330470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.330470 (E_RNA) where: Base-Base interactions energy: -36.282 where: short stacking energy: -34.335 Base-Backbone interact. energy: -1.857 local terms energy: -48.191762 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -3.172 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: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -89.998708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.998708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.998708 (E_RNA) where: Base-Base interactions energy: -39.282 where: short stacking energy: -36.286 Base-Backbone interact. energy: -0.288 local terms energy: -50.428642 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -257.236401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.236401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.236401 (E_RNA) where: Base-Base interactions energy: -166.296 where: short stacking energy: -74.680 Base-Backbone interact. energy: -0.192 local terms energy: -90.748430 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -20.577 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: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -236.739671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.739671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.739671 (E_RNA) where: Base-Base interactions energy: -154.215 where: short stacking energy: -66.219 Base-Backbone interact. energy: -1.386 local terms energy: -81.139194 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -256.948903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.948903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.948903 (E_RNA) where: Base-Base interactions energy: -177.362 where: short stacking energy: -80.294 Base-Backbone interact. energy: -0.770 local terms energy: -78.817027 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -176.758587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.758587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.758587 (E_RNA) where: Base-Base interactions energy: -97.380 where: short stacking energy: -54.320 Base-Backbone interact. energy: -0.422 local terms energy: -78.956226 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -163.122462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.122462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.122462 (E_RNA) where: Base-Base interactions energy: -84.828 where: short stacking energy: -51.368 Base-Backbone interact. energy: -0.035 local terms energy: -78.258821 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -11.773 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: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -112.289706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.289706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.289706 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -34.466 Base-Backbone interact. energy: -0.071 local terms energy: -61.982812 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -4.769 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: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -96.128880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.128880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.128880 (E_RNA) where: Base-Base interactions energy: -48.127 where: short stacking energy: -21.720 Base-Backbone interact. energy: -0.659 local terms energy: -47.343059 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -9.678 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: 4.670 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: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -97.061093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.061093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.061093 (E_RNA) where: Base-Base interactions energy: -36.818 where: short stacking energy: -24.459 Base-Backbone interact. energy: 0.737 local terms energy: -60.980094 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -95.172731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.172731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.172731 (E_RNA) where: Base-Base interactions energy: -35.485 where: short stacking energy: -35.253 Base-Backbone interact. energy: -0.119 local terms energy: -59.568329 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -9.484 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -84.044062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.044062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.044062 (E_RNA) where: Base-Base interactions energy: -35.749 where: short stacking energy: -19.753 Base-Backbone interact. energy: -0.177 local terms energy: -48.117481 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: 0.307 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: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -263.593236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.593236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.593236 (E_RNA) where: Base-Base interactions energy: -174.299 where: short stacking energy: -86.224 Base-Backbone interact. energy: -0.122 local terms energy: -89.172543 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -262.794881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.794881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.794881 (E_RNA) where: Base-Base interactions energy: -166.800 where: short stacking energy: -80.840 Base-Backbone interact. energy: -1.213 local terms energy: -94.781869 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -25.581 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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -227.830493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.830493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.830493 (E_RNA) where: Base-Base interactions energy: -148.593 where: short stacking energy: -63.806 Base-Backbone interact. energy: 0.088 local terms energy: -79.326247 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -17.302 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: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -108.032203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.032203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.032203 (E_RNA) where: Base-Base interactions energy: -43.781 where: short stacking energy: -38.049 Base-Backbone interact. energy: -0.298 local terms energy: -63.952775 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -15.563 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: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -132.393086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.393086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.393086 (E_RNA) where: Base-Base interactions energy: -62.364 where: short stacking energy: -32.449 Base-Backbone interact. energy: -0.165 local terms energy: -69.863990 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -13.250 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -106.302639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.302639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.302639 (E_RNA) where: Base-Base interactions energy: -45.719 where: short stacking energy: -41.747 Base-Backbone interact. energy: -0.192 local terms energy: -60.391117 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -4.127 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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -114.036040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.036040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.036040 (E_RNA) where: Base-Base interactions energy: -47.237 where: short stacking energy: -39.013 Base-Backbone interact. energy: -0.363 local terms energy: -66.435840 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -7.532 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: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -104.033118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.033118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.033118 (E_RNA) where: Base-Base interactions energy: -41.314 where: short stacking energy: -30.292 Base-Backbone interact. energy: -0.220 local terms energy: -62.499104 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: 0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -130.737974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.737974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.737974 (E_RNA) where: Base-Base interactions energy: -69.330 where: short stacking energy: -37.815 Base-Backbone interact. energy: -0.531 local terms energy: -60.877010 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -94.939630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.939630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.939630 (E_RNA) where: Base-Base interactions energy: -33.208 where: short stacking energy: -27.255 Base-Backbone interact. energy: -0.092 local terms energy: -61.639613 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -5.137 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: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -272.064228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.064228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.064228 (E_RNA) where: Base-Base interactions energy: -174.802 where: short stacking energy: -82.350 Base-Backbone interact. energy: -0.679 local terms energy: -96.584096 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -27.004 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: 118 Temperature: 0.950000 Total energy: -254.058673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.058673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.058673 (E_RNA) where: Base-Base interactions energy: -163.482 where: short stacking energy: -82.273 Base-Backbone interact. energy: -0.026 local terms energy: -90.550847 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -21.140 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: 118 Temperature: 1.000000 Total energy: -231.110487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.110487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.110487 (E_RNA) where: Base-Base interactions energy: -142.454 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.408 local terms energy: -88.248445 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -21.990 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: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -134.873030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.873030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.873030 (E_RNA) where: Base-Base interactions energy: -59.301 where: short stacking energy: -47.806 Base-Backbone interact. energy: 1.495 local terms energy: -77.066404 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -7.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -119.475343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.475343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.475343 (E_RNA) where: Base-Base interactions energy: -47.141 where: short stacking energy: -44.252 Base-Backbone interact. energy: -1.449 local terms energy: -70.884608 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -10.508 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: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -136.407298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.407298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.407298 (E_RNA) where: Base-Base interactions energy: -66.389 where: short stacking energy: -51.882 Base-Backbone interact. energy: -0.008 local terms energy: -70.009660 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -106.943291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.943291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.943291 (E_RNA) where: Base-Base interactions energy: -39.918 where: short stacking energy: -33.402 Base-Backbone interact. energy: -0.301 local terms energy: -66.724600 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -98.850955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.850955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.850955 (E_RNA) where: Base-Base interactions energy: -40.047 where: short stacking energy: -39.591 Base-Backbone interact. energy: -0.135 local terms energy: -58.668476 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -5.786 tors. eta vs tors. theta energy: -10.584 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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -126.951102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.951102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.951102 (E_RNA) where: Base-Base interactions energy: -69.707 where: short stacking energy: -31.545 Base-Backbone interact. energy: -0.850 local terms energy: -56.394363 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -5.329 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -90.667384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.667384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.667384 (E_RNA) where: Base-Base interactions energy: -20.103 where: short stacking energy: -17.543 Base-Backbone interact. energy: -0.348 local terms energy: -70.216639 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -279.455418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.455418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.455418 (E_RNA) where: Base-Base interactions energy: -179.045 where: short stacking energy: -91.858 Base-Backbone interact. energy: 0.269 local terms energy: -100.679370 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -28.333 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: 119 Temperature: 0.950000 Total energy: -250.193111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.193111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.193111 (E_RNA) where: Base-Base interactions energy: -161.691 where: short stacking energy: -71.200 Base-Backbone interact. energy: -0.696 local terms energy: -87.806499 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -22.693 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -233.876950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.876950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.876950 (E_RNA) where: Base-Base interactions energy: -157.605 where: short stacking energy: -67.974 Base-Backbone interact. energy: 0.972 local terms energy: -77.243920 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -13.325 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: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -126.778664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.778664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.778664 (E_RNA) where: Base-Base interactions energy: -51.278 where: short stacking energy: -51.278 Base-Backbone interact. energy: -0.001 local terms energy: -75.499045 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -13.284 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -119.406174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.406174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.406174 (E_RNA) where: Base-Base interactions energy: -48.134 where: short stacking energy: -48.134 Base-Backbone interact. energy: -0.324 local terms energy: -70.948369 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -138.517118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.517118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.517118 (E_RNA) where: Base-Base interactions energy: -75.826 where: short stacking energy: -40.041 Base-Backbone interact. energy: -0.260 local terms energy: -62.431029 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -9.417 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: 119 Temperature: 1.200000 Total energy: -105.400262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.400262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.400262 (E_RNA) where: Base-Base interactions energy: -33.485 where: short stacking energy: -33.485 Base-Backbone interact. energy: -0.155 local terms energy: -71.759642 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -121.572152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.572152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.572152 (E_RNA) where: Base-Base interactions energy: -58.166 where: short stacking energy: -34.279 Base-Backbone interact. energy: -0.271 local terms energy: -63.134716 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -4.399 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: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -94.013946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.013946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.013946 (E_RNA) where: Base-Base interactions energy: -31.928 where: short stacking energy: -31.928 Base-Backbone interact. energy: -0.046 local terms energy: -62.039603 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -6.310 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: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -102.506036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.506036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.506036 (E_RNA) where: Base-Base interactions energy: -38.815 where: short stacking energy: -16.475 Base-Backbone interact. energy: -0.853 local terms energy: -62.838464 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -276.253044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.253044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.253044 (E_RNA) where: Base-Base interactions energy: -178.022 where: short stacking energy: -80.324 Base-Backbone interact. energy: -0.379 local terms energy: -97.852141 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -27.362 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: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -241.661695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.661695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.661695 (E_RNA) where: Base-Base interactions energy: -152.599 where: short stacking energy: -70.026 Base-Backbone interact. energy: -0.075 local terms energy: -88.987017 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -18.649 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: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -230.376827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.376827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.376827 (E_RNA) where: Base-Base interactions energy: -152.237 where: short stacking energy: -64.104 Base-Backbone interact. energy: -0.401 local terms energy: -77.739133 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -17.211 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: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -137.087731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.087731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.087731 (E_RNA) where: Base-Base interactions energy: -73.178 where: short stacking energy: -57.384 Base-Backbone interact. energy: -0.071 local terms energy: -63.838912 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: -13.349 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: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -143.877501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.877501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.877501 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -50.542 Base-Backbone interact. energy: -1.806 local terms energy: -76.570919 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -15.406 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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -108.584625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.584625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.584625 (E_RNA) where: Base-Base interactions energy: -56.392 where: short stacking energy: -26.925 Base-Backbone interact. energy: -0.232 local terms energy: -51.960022 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -7.942 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: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -106.528302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.528302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.528302 (E_RNA) where: Base-Base interactions energy: -35.792 where: short stacking energy: -35.792 Base-Backbone interact. energy: 0.575 local terms energy: -71.311301 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -6.079 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: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -96.915410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.915410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.915410 (E_RNA) where: Base-Base interactions energy: -40.441 where: short stacking energy: -23.664 Base-Backbone interact. energy: 1.483 local terms energy: -57.956712 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -1.613 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: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -101.364516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.364516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.364516 (E_RNA) where: Base-Base interactions energy: -56.804 where: short stacking energy: -14.801 Base-Backbone interact. energy: 1.794 local terms energy: -46.354286 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: 7.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -81.665442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.665442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.665442 (E_RNA) where: Base-Base interactions energy: -25.765 where: short stacking energy: -25.765 Base-Backbone interact. energy: 0.262 local terms energy: -56.163237 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -9.825 flat angles P-C4'-P energy: -10.065 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: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -271.605443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.605443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.605443 (E_RNA) where: Base-Base interactions energy: -171.597 where: short stacking energy: -84.206 Base-Backbone interact. energy: -1.589 local terms energy: -98.418592 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -25.084 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: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -245.218099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.218099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.218099 (E_RNA) where: Base-Base interactions energy: -159.217 where: short stacking energy: -61.010 Base-Backbone interact. energy: -0.043 local terms energy: -85.958158 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -18.151 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -240.139913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.139913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.139913 (E_RNA) where: Base-Base interactions energy: -168.464 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.347 local terms energy: -71.329306 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -15.446 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: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -162.554053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.554053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.554053 (E_RNA) where: Base-Base interactions energy: -90.808 where: short stacking energy: -46.860 Base-Backbone interact. energy: -0.238 local terms energy: -71.508090 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -165.523692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.523692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.523692 (E_RNA) where: Base-Base interactions energy: -102.513 where: short stacking energy: -45.123 Base-Backbone interact. energy: -0.140 local terms energy: -62.870617 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -6.467 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -121.604714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.604714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.604714 (E_RNA) where: Base-Base interactions energy: -56.456 where: short stacking energy: -43.810 Base-Backbone interact. energy: -0.149 local terms energy: -64.999414 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -9.735 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -8.428 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: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -107.783482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.783482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.783482 (E_RNA) where: Base-Base interactions energy: -47.897 where: short stacking energy: -36.908 Base-Backbone interact. energy: -0.296 local terms energy: -59.590611 where: bonds (distance) C4'-P energy: -10.163 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -97.270173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.270173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.270173 (E_RNA) where: Base-Base interactions energy: -37.592 where: short stacking energy: -26.092 Base-Backbone interact. energy: 0.800 local terms energy: -60.478422 where: bonds (distance) C4'-P energy: -8.876 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -92.825584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.825584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.825584 (E_RNA) where: Base-Base interactions energy: -25.567 where: short stacking energy: -20.149 Base-Backbone interact. energy: -0.434 local terms energy: -66.823729 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -1.823 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: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -87.392377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.392377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.392377 (E_RNA) where: Base-Base interactions energy: -24.091 where: short stacking energy: -21.137 Base-Backbone interact. energy: 0.822 local terms energy: -64.123750 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -1.268 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: 122 Temperature: 0.900000 Total energy: -273.180676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.180676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.180676 (E_RNA) where: Base-Base interactions energy: -180.996 where: short stacking energy: -83.678 Base-Backbone interact. energy: -1.301 local terms energy: -90.883903 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -24.007 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -253.931890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.931890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.931890 (E_RNA) where: Base-Base interactions energy: -163.547 where: short stacking energy: -77.257 Base-Backbone interact. energy: -0.006 local terms energy: -90.379192 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -223.606541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.606541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.606541 (E_RNA) where: Base-Base interactions energy: -147.544 where: short stacking energy: -65.170 Base-Backbone interact. energy: 0.181 local terms energy: -76.244027 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -14.969 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: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -189.246966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.246966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.246966 (E_RNA) where: Base-Base interactions energy: -105.485 where: short stacking energy: -58.135 Base-Backbone interact. energy: -0.105 local terms energy: -83.656546 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -17.605 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -171.705471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.705471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.705471 (E_RNA) where: Base-Base interactions energy: -101.789 where: short stacking energy: -60.928 Base-Backbone interact. energy: -0.569 local terms energy: -69.347015 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -13.155 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -113.962487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.962487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.962487 (E_RNA) where: Base-Base interactions energy: -54.646 where: short stacking energy: -40.527 Base-Backbone interact. energy: -0.105 local terms energy: -59.211809 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -2.653 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -107.020385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.020385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.020385 (E_RNA) where: Base-Base interactions energy: -47.449 where: short stacking energy: -31.637 Base-Backbone interact. energy: 0.284 local terms energy: -59.855264 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: 1.580 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: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -98.989201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.989201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.989201 (E_RNA) where: Base-Base interactions energy: -38.448 where: short stacking energy: -33.693 Base-Backbone interact. energy: -0.007 local terms energy: -60.534363 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -107.360743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.360743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.360743 (E_RNA) where: Base-Base interactions energy: -53.866 where: short stacking energy: -34.502 Base-Backbone interact. energy: -0.648 local terms energy: -52.846138 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -2.067 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -5.904 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: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -87.606109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.606109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.606109 (E_RNA) where: Base-Base interactions energy: -36.702 where: short stacking energy: -32.816 Base-Backbone interact. energy: -0.438 local terms energy: -50.466496 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -3.700 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -265.418947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.418947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.418947 (E_RNA) where: Base-Base interactions energy: -165.702 where: short stacking energy: -79.334 Base-Backbone interact. energy: -0.857 local terms energy: -98.860282 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -27.751 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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -227.919934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.919934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.919934 (E_RNA) where: Base-Base interactions energy: -141.876 where: short stacking energy: -53.554 Base-Backbone interact. energy: -0.415 local terms energy: -85.628541 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -15.200 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: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -245.552977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.552977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.552977 (E_RNA) where: Base-Base interactions energy: -162.058 where: short stacking energy: -82.067 Base-Backbone interact. energy: -0.005 local terms energy: -83.489773 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -22.698 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: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -191.707190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.707190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.707190 (E_RNA) where: Base-Base interactions energy: -106.799 where: short stacking energy: -59.690 Base-Backbone interact. energy: -0.073 local terms energy: -84.835386 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -22.030 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: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -164.976293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.976293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.976293 (E_RNA) where: Base-Base interactions energy: -96.521 where: short stacking energy: -38.167 Base-Backbone interact. energy: -0.870 local terms energy: -67.585743 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -5.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -108.777410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.777410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.777410 (E_RNA) where: Base-Base interactions energy: -49.416 where: short stacking energy: -37.369 Base-Backbone interact. energy: -0.098 local terms energy: -59.263060 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: 1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -113.432850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.432850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.432850 (E_RNA) where: Base-Base interactions energy: -51.121 where: short stacking energy: -40.177 Base-Backbone interact. energy: -0.390 local terms energy: -61.921289 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -89.068123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.068123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.068123 (E_RNA) where: Base-Base interactions energy: -29.916 where: short stacking energy: -29.622 Base-Backbone interact. energy: -0.028 local terms energy: -59.124293 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -91.410089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.410089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.410089 (E_RNA) where: Base-Base interactions energy: -38.811 where: short stacking energy: -31.303 Base-Backbone interact. energy: 0.645 local terms energy: -53.244252 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -81.621153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.621153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.621153 (E_RNA) where: Base-Base interactions energy: -32.275 where: short stacking energy: -26.955 Base-Backbone interact. energy: -0.565 local terms energy: -48.780651 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -0.801 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: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -255.600349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.600349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.600349 (E_RNA) where: Base-Base interactions energy: -170.154 where: short stacking energy: -68.875 Base-Backbone interact. energy: -0.781 local terms energy: -84.665893 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -19.130 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: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -263.627028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.627028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.627028 (E_RNA) where: Base-Base interactions energy: -170.659 where: short stacking energy: -77.369 Base-Backbone interact. energy: -0.958 local terms energy: -92.009453 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -25.314 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -243.585077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.585077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.585077 (E_RNA) where: Base-Base interactions energy: -157.234 where: short stacking energy: -74.852 Base-Backbone interact. energy: -0.006 local terms energy: -86.345253 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -20.871 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: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -184.553095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.553095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.553095 (E_RNA) where: Base-Base interactions energy: -104.173 where: short stacking energy: -55.083 Base-Backbone interact. energy: -0.229 local terms energy: -80.150825 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -196.483546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.483546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.483546 (E_RNA) where: Base-Base interactions energy: -119.051 where: short stacking energy: -55.840 Base-Backbone interact. energy: -0.788 local terms energy: -76.644891 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -12.781 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: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -109.076774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.076774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.076774 (E_RNA) where: Base-Base interactions energy: -39.645 where: short stacking energy: -37.226 Base-Backbone interact. energy: -0.108 local terms energy: -69.323533 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -12.608 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -102.936454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.936454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.936454 (E_RNA) where: Base-Base interactions energy: -39.991 where: short stacking energy: -32.353 Base-Backbone interact. energy: -0.766 local terms energy: -62.179127 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -91.195633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.195633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.195633 (E_RNA) where: Base-Base interactions energy: -27.929 where: short stacking energy: -26.702 Base-Backbone interact. energy: -0.264 local terms energy: -63.003177 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -92.809102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.809102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.809102 (E_RNA) where: Base-Base interactions energy: -29.882 where: short stacking energy: -27.283 Base-Backbone interact. energy: -0.323 local terms energy: -62.604262 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -10.510 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -93.222339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.222339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.222339 (E_RNA) where: Base-Base interactions energy: -30.738 where: short stacking energy: -28.909 Base-Backbone interact. energy: -0.172 local terms energy: -62.311658 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -4.130 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -262.581392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.581392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.581392 (E_RNA) where: Base-Base interactions energy: -184.199 where: short stacking energy: -69.709 Base-Backbone interact. energy: -0.981 local terms energy: -77.401651 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -19.096 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: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -268.579228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.579228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.579228 (E_RNA) where: Base-Base interactions energy: -181.036 where: short stacking energy: -76.161 Base-Backbone interact. energy: 0.462 local terms energy: -88.005107 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -235.928001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.928001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.928001 (E_RNA) where: Base-Base interactions energy: -143.032 where: short stacking energy: -72.945 Base-Backbone interact. energy: -0.183 local terms energy: -92.713201 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -22.497 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: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -206.845911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.845911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.845911 (E_RNA) where: Base-Base interactions energy: -135.828 where: short stacking energy: -65.336 Base-Backbone interact. energy: -0.890 local terms energy: -70.127809 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -11.949 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -159.062196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.062196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.062196 (E_RNA) where: Base-Base interactions energy: -94.596 where: short stacking energy: -47.617 Base-Backbone interact. energy: -0.017 local terms energy: -64.449257 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -8.252 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: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -116.636471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.636471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.636471 (E_RNA) where: Base-Base interactions energy: -64.750 where: short stacking energy: -31.211 Base-Backbone interact. energy: -0.410 local terms energy: -51.475777 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -90.590168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.590168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.590168 (E_RNA) where: Base-Base interactions energy: -31.276 where: short stacking energy: -18.958 Base-Backbone interact. energy: -0.109 local terms energy: -59.205038 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: 2.326 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: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -107.076752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.076752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.076752 (E_RNA) where: Base-Base interactions energy: -54.882 where: short stacking energy: -22.237 Base-Backbone interact. energy: 0.644 local terms energy: -52.838832 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -4.355 tors. eta vs tors. theta energy: -0.845 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: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -99.527175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.527175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.527175 (E_RNA) where: Base-Base interactions energy: -43.091 where: short stacking energy: -32.197 Base-Backbone interact. energy: 1.833 local terms energy: -58.269713 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -1.855 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: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -85.152551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.152551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.152551 (E_RNA) where: Base-Base interactions energy: -26.183 where: short stacking energy: -24.293 Base-Backbone interact. energy: -0.184 local terms energy: -58.786005 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -256.710634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.710634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.710634 (E_RNA) where: Base-Base interactions energy: -163.848 where: short stacking energy: -63.544 Base-Backbone interact. energy: -1.763 local terms energy: -91.099135 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -21.186 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: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -259.815372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.815372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.815372 (E_RNA) where: Base-Base interactions energy: -175.628 where: short stacking energy: -67.150 Base-Backbone interact. energy: -0.143 local terms energy: -84.043905 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -242.808906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.808906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.808906 (E_RNA) where: Base-Base interactions energy: -152.833 where: short stacking energy: -79.008 Base-Backbone interact. energy: -0.005 local terms energy: -89.970589 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -214.262713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.262713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.262713 (E_RNA) where: Base-Base interactions energy: -136.613 where: short stacking energy: -59.736 Base-Backbone interact. energy: -0.408 local terms energy: -77.241098 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -11.529 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: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -141.907032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.907032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.907032 (E_RNA) where: Base-Base interactions energy: -70.794 where: short stacking energy: -47.346 Base-Backbone interact. energy: 0.425 local terms energy: -71.538223 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -9.271 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: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -126.577081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.577081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.577081 (E_RNA) where: Base-Base interactions energy: -64.281 where: short stacking energy: -37.802 Base-Backbone interact. energy: -0.623 local terms energy: -61.673224 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -0.879 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: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -121.669062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.669062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.669062 (E_RNA) where: Base-Base interactions energy: -57.490 where: short stacking energy: -30.921 Base-Backbone interact. energy: -0.260 local terms energy: -63.918588 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -96.955109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.955109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.955109 (E_RNA) where: Base-Base interactions energy: -44.819 where: short stacking energy: -29.555 Base-Backbone interact. energy: -0.937 local terms energy: -51.199254 where: bonds (distance) C4'-P energy: -9.009 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -88.027374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.027374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.027374 (E_RNA) where: Base-Base interactions energy: -31.414 where: short stacking energy: -23.947 Base-Backbone interact. energy: -0.134 local terms energy: -56.479939 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -3.126 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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -85.827071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.827071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.827071 (E_RNA) where: Base-Base interactions energy: -36.480 where: short stacking energy: -27.739 Base-Backbone interact. energy: -0.104 local terms energy: -49.243309 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -3.344 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -273.775278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.775278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.775278 (E_RNA) where: Base-Base interactions energy: -195.411 where: short stacking energy: -69.745 Base-Backbone interact. energy: -0.918 local terms energy: -77.446150 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -240.554626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.554626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.554626 (E_RNA) where: Base-Base interactions energy: -151.383 where: short stacking energy: -70.252 Base-Backbone interact. energy: -0.055 local terms energy: -89.115859 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -21.773 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -234.571263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.571263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.571263 (E_RNA) where: Base-Base interactions energy: -157.879 where: short stacking energy: -72.001 Base-Backbone interact. energy: -0.500 local terms energy: -76.192471 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -217.553207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.553207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.553207 (E_RNA) where: Base-Base interactions energy: -136.889 where: short stacking energy: -57.947 Base-Backbone interact. energy: 0.779 local terms energy: -81.443230 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -128.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.318181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.318181 (E_RNA) where: Base-Base interactions energy: -70.270 where: short stacking energy: -35.616 Base-Backbone interact. energy: -0.211 local terms energy: -57.837230 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -10.051 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -8.077 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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -117.889828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.889828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.889828 (E_RNA) where: Base-Base interactions energy: -51.283 where: short stacking energy: -47.284 Base-Backbone interact. energy: 1.951 local terms energy: -68.558012 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -8.699 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: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -104.271947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.271947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.271947 (E_RNA) where: Base-Base interactions energy: -38.559 where: short stacking energy: -34.538 Base-Backbone interact. energy: -0.032 local terms energy: -65.681060 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -124.334465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.334465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.334465 (E_RNA) where: Base-Base interactions energy: -56.877 where: short stacking energy: -45.832 Base-Backbone interact. energy: -0.053 local terms energy: -67.404512 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -10.628 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: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -91.550444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.550444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.550444 (E_RNA) where: Base-Base interactions energy: -33.802 where: short stacking energy: -29.969 Base-Backbone interact. energy: 1.690 local terms energy: -59.438429 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -94.597402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.597402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.597402 (E_RNA) where: Base-Base interactions energy: -27.023 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.204 local terms energy: -67.369771 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -3.499 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: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -268.127274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.127274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.127274 (E_RNA) where: Base-Base interactions energy: -172.158 where: short stacking energy: -68.478 Base-Backbone interact. energy: -0.663 local terms energy: -95.306458 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -242.218471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.218471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.218471 (E_RNA) where: Base-Base interactions energy: -151.142 where: short stacking energy: -80.556 Base-Backbone interact. energy: -0.654 local terms energy: -90.422141 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -23.716 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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -223.479871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.479871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.479871 (E_RNA) where: Base-Base interactions energy: -137.559 where: short stacking energy: -64.424 Base-Backbone interact. energy: -0.691 local terms energy: -85.230140 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -228.269479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.269479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.269479 (E_RNA) where: Base-Base interactions energy: -149.963 where: short stacking energy: -67.779 Base-Backbone interact. energy: -0.237 local terms energy: -78.069395 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -117.119022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.119022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.119022 (E_RNA) where: Base-Base interactions energy: -48.265 where: short stacking energy: -44.657 Base-Backbone interact. energy: -0.962 local terms energy: -67.891655 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -110.930455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.930455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.930455 (E_RNA) where: Base-Base interactions energy: -38.804 where: short stacking energy: -37.344 Base-Backbone interact. energy: -0.080 local terms energy: -72.046092 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -117.519315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.519315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.519315 (E_RNA) where: Base-Base interactions energy: -55.723 where: short stacking energy: -42.714 Base-Backbone interact. energy: -0.082 local terms energy: -61.714259 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -8.310 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: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -91.606710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.606710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.606710 (E_RNA) where: Base-Base interactions energy: -33.883 where: short stacking energy: -29.343 Base-Backbone interact. energy: -0.258 local terms energy: -57.466439 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -2.879 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: 128 Temperature: 1.300000 Total energy: -101.005544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.005544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.005544 (E_RNA) where: Base-Base interactions energy: -33.854 where: short stacking energy: -32.566 Base-Backbone interact. energy: 0.528 local terms energy: -67.679495 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -7.367 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: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -89.226399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.226399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.226399 (E_RNA) where: Base-Base interactions energy: -36.945 where: short stacking energy: -32.014 Base-Backbone interact. energy: -0.723 local terms energy: -51.557571 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -4.753 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -258.399816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.399816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.399816 (E_RNA) where: Base-Base interactions energy: -171.935 where: short stacking energy: -70.480 Base-Backbone interact. energy: -0.932 local terms energy: -85.532823 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -239.097029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.097029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.097029 (E_RNA) where: Base-Base interactions energy: -151.871 where: short stacking energy: -63.256 Base-Backbone interact. energy: -0.244 local terms energy: -86.981119 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -24.090 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: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -194.787413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.787413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.787413 (E_RNA) where: Base-Base interactions energy: -117.605 where: short stacking energy: -57.119 Base-Backbone interact. energy: -0.411 local terms energy: -76.771714 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -11.992 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -203.068117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.068117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.068117 (E_RNA) where: Base-Base interactions energy: -130.306 where: short stacking energy: -57.311 Base-Backbone interact. energy: -0.567 local terms energy: -72.194502 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -107.302130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.302130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.302130 (E_RNA) where: Base-Base interactions energy: -38.514 where: short stacking energy: -34.244 Base-Backbone interact. energy: -1.410 local terms energy: -67.378013 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -9.137 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -8.445 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: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -123.106962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.106962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.106962 (E_RNA) where: Base-Base interactions energy: -62.727 where: short stacking energy: -37.643 Base-Backbone interact. energy: -0.334 local terms energy: -60.046266 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -5.802 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: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -99.337882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.337882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.337882 (E_RNA) where: Base-Base interactions energy: -37.749 where: short stacking energy: -33.850 Base-Backbone interact. energy: -0.353 local terms energy: -61.236119 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -6.827 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -98.033211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.033211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.033211 (E_RNA) where: Base-Base interactions energy: -34.686 where: short stacking energy: -34.686 Base-Backbone interact. energy: -0.100 local terms energy: -63.246787 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -4.728 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: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -110.498226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.498226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.498226 (E_RNA) where: Base-Base interactions energy: -48.545 where: short stacking energy: -35.515 Base-Backbone interact. energy: -0.208 local terms energy: -61.744793 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -0.343 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: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -101.953544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.953544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.953544 (E_RNA) where: Base-Base interactions energy: -39.547 where: short stacking energy: -29.747 Base-Backbone interact. energy: -2.057 local terms energy: -60.349480 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -249.735809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.735809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.735809 (E_RNA) where: Base-Base interactions energy: -159.095 where: short stacking energy: -70.383 Base-Backbone interact. energy: -0.004 local terms energy: -90.637444 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -263.928423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.928423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.928423 (E_RNA) where: Base-Base interactions energy: -177.409 where: short stacking energy: -74.936 Base-Backbone interact. energy: -0.488 local terms energy: -86.031155 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -202.695063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.695063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.695063 (E_RNA) where: Base-Base interactions energy: -117.126 where: short stacking energy: -56.421 Base-Backbone interact. energy: -1.388 local terms energy: -84.181187 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -14.562 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: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -194.715671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.715671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.715671 (E_RNA) where: Base-Base interactions energy: -119.548 where: short stacking energy: -58.893 Base-Backbone interact. energy: -0.002 local terms energy: -75.166075 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -126.131981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.131981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.131981 (E_RNA) where: Base-Base interactions energy: -73.077 where: short stacking energy: -33.047 Base-Backbone interact. energy: 0.052 local terms energy: -53.107032 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: 0.840 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: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -108.542362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.542362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.542362 (E_RNA) where: Base-Base interactions energy: -43.402 where: short stacking energy: -27.340 Base-Backbone interact. energy: -0.168 local terms energy: -64.971904 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -131.173884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.173884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.173884 (E_RNA) where: Base-Base interactions energy: -76.898 where: short stacking energy: -47.872 Base-Backbone interact. energy: -0.719 local terms energy: -53.556321 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -9.853 flat angles P-C4'-P energy: -3.020 tors. eta vs tors. theta energy: -10.132 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: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -90.818053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.818053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.818053 (E_RNA) where: Base-Base interactions energy: -34.065 where: short stacking energy: -24.330 Base-Backbone interact. energy: -0.253 local terms energy: -56.499935 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -1.281 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: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -98.579853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.579853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.579853 (E_RNA) where: Base-Base interactions energy: -36.394 where: short stacking energy: -29.901 Base-Backbone interact. energy: -0.139 local terms energy: -62.046749 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -4.970 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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -79.937508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.937508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.937508 (E_RNA) where: Base-Base interactions energy: -26.186 where: short stacking energy: -21.327 Base-Backbone interact. energy: -0.626 local terms energy: -53.125588 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: 3.730 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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -258.723984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.723984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.723984 (E_RNA) where: Base-Base interactions energy: -175.554 where: short stacking energy: -81.284 Base-Backbone interact. energy: -0.036 local terms energy: -83.133068 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -22.903 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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -259.535772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.535772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.535772 (E_RNA) where: Base-Base interactions energy: -165.646 where: short stacking energy: -66.815 Base-Backbone interact. energy: -0.396 local terms energy: -93.494423 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -223.266987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.266987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.266987 (E_RNA) where: Base-Base interactions energy: -147.709 where: short stacking energy: -53.084 Base-Backbone interact. energy: -0.189 local terms energy: -75.368933 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -15.444 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: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -226.853584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.853584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.853584 (E_RNA) where: Base-Base interactions energy: -149.442 where: short stacking energy: -66.820 Base-Backbone interact. energy: -1.105 local terms energy: -76.306768 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -11.335 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -118.716198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.716198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.716198 (E_RNA) where: Base-Base interactions energy: -49.137 where: short stacking energy: -35.360 Base-Backbone interact. energy: -0.230 local terms energy: -69.349383 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -153.123313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.123313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.123313 (E_RNA) where: Base-Base interactions energy: -71.077 where: short stacking energy: -42.946 Base-Backbone interact. energy: 0.239 local terms energy: -82.285783 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -13.823 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: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -109.332965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.332965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.332965 (E_RNA) where: Base-Base interactions energy: -42.479 where: short stacking energy: -40.861 Base-Backbone interact. energy: -0.172 local terms energy: -66.682639 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -1.745 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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -104.527892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.527892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.527892 (E_RNA) where: Base-Base interactions energy: -43.240 where: short stacking energy: -31.681 Base-Backbone interact. energy: -0.258 local terms energy: -61.030507 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -80.380438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.380438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.380438 (E_RNA) where: Base-Base interactions energy: -21.583 where: short stacking energy: -21.440 Base-Backbone interact. energy: -0.374 local terms energy: -58.423191 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: 2.183 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -91.491933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.491933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.491933 (E_RNA) where: Base-Base interactions energy: -29.400 where: short stacking energy: -22.809 Base-Backbone interact. energy: 0.109 local terms energy: -62.201424 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -13.400 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: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -256.428813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.428813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.428813 (E_RNA) where: Base-Base interactions energy: -174.095 where: short stacking energy: -75.417 Base-Backbone interact. energy: -0.099 local terms energy: -82.234671 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -10.394 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: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -244.888632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.888632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.888632 (E_RNA) where: Base-Base interactions energy: -161.504 where: short stacking energy: -71.624 Base-Backbone interact. energy: -0.307 local terms energy: -83.077133 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -228.275283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.275283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.275283 (E_RNA) where: Base-Base interactions energy: -142.020 where: short stacking energy: -66.827 Base-Backbone interact. energy: -0.285 local terms energy: -85.969517 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -19.128 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: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -224.695468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.695468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.695468 (E_RNA) where: Base-Base interactions energy: -142.412 where: short stacking energy: -62.730 Base-Backbone interact. energy: -0.390 local terms energy: -81.893515 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -134.662163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.662163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.662163 (E_RNA) where: Base-Base interactions energy: -76.728 where: short stacking energy: -44.917 Base-Backbone interact. energy: -0.426 local terms energy: -57.507884 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -2.331 tors. eta vs tors. theta energy: -3.539 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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -110.978204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.978204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.978204 (E_RNA) where: Base-Base interactions energy: -48.348 where: short stacking energy: -34.763 Base-Backbone interact. energy: 0.348 local terms energy: -62.977368 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -4.579 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: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -105.444487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.444487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.444487 (E_RNA) where: Base-Base interactions energy: -32.082 where: short stacking energy: -24.465 Base-Backbone interact. energy: -0.162 local terms energy: -73.200165 where: bonds (distance) C4'-P energy: -8.967 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -13.250 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: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -102.587215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.587215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.587215 (E_RNA) where: Base-Base interactions energy: -36.159 where: short stacking energy: -23.010 Base-Backbone interact. energy: 0.634 local terms energy: -67.062842 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -92.420652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.420652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.420652 (E_RNA) where: Base-Base interactions energy: -31.251 where: short stacking energy: -26.396 Base-Backbone interact. energy: 1.359 local terms energy: -62.528765 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -89.646406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.646406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.646406 (E_RNA) where: Base-Base interactions energy: -39.694 where: short stacking energy: -31.531 Base-Backbone interact. energy: -0.317 local terms energy: -49.635701 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -2.191 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: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -263.274062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.274062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.274062 (E_RNA) where: Base-Base interactions energy: -168.759 where: short stacking energy: -68.670 Base-Backbone interact. energy: 0.363 local terms energy: -94.877530 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -250.030538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.030538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.030538 (E_RNA) where: Base-Base interactions energy: -170.008 where: short stacking energy: -79.377 Base-Backbone interact. energy: -0.029 local terms energy: -79.993107 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -18.164 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -233.450356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.450356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.450356 (E_RNA) where: Base-Base interactions energy: -153.748 where: short stacking energy: -66.625 Base-Backbone interact. energy: -0.191 local terms energy: -79.511931 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -15.547 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: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -234.627729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.627729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.627729 (E_RNA) where: Base-Base interactions energy: -148.649 where: short stacking energy: -60.631 Base-Backbone interact. energy: -0.827 local terms energy: -85.152000 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -14.562 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -127.068186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.068186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.068186 (E_RNA) where: Base-Base interactions energy: -60.325 where: short stacking energy: -49.937 Base-Backbone interact. energy: -2.048 local terms energy: -64.694607 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -91.972811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.972811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.972811 (E_RNA) where: Base-Base interactions energy: -30.282 where: short stacking energy: -25.980 Base-Backbone interact. energy: -0.941 local terms energy: -60.750143 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: 0.019 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: 133 Temperature: 1.200000 Total energy: -109.083565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.083565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.083565 (E_RNA) where: Base-Base interactions energy: -46.371 where: short stacking energy: -46.371 Base-Backbone interact. energy: -0.125 local terms energy: -62.586801 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -8.820 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: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -95.193061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.193061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.193061 (E_RNA) where: Base-Base interactions energy: -30.837 where: short stacking energy: -30.792 Base-Backbone interact. energy: -0.356 local terms energy: -64.000061 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -2.048 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: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -97.466566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.466566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.466566 (E_RNA) where: Base-Base interactions energy: -40.444 where: short stacking energy: -40.444 Base-Backbone interact. energy: -0.023 local terms energy: -57.000263 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -4.175 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: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -101.550042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.550042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.550042 (E_RNA) where: Base-Base interactions energy: -39.023 where: short stacking energy: -35.524 Base-Backbone interact. energy: 0.435 local terms energy: -62.961815 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -3.680 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: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -274.919721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.919721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.919721 (E_RNA) where: Base-Base interactions energy: -182.060 where: short stacking energy: -81.587 Base-Backbone interact. energy: 0.153 local terms energy: -93.012431 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -249.153352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.153352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.153352 (E_RNA) where: Base-Base interactions energy: -159.284 where: short stacking energy: -81.580 Base-Backbone interact. energy: -0.532 local terms energy: -89.337506 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -245.724449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.724449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.724449 (E_RNA) where: Base-Base interactions energy: -163.683 where: short stacking energy: -70.956 Base-Backbone interact. energy: 0.489 local terms energy: -82.530191 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -18.099 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: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -243.796510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.796510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.796510 (E_RNA) where: Base-Base interactions energy: -165.130 where: short stacking energy: -65.887 Base-Backbone interact. energy: 0.167 local terms energy: -78.833055 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -19.706 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -145.187534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.187534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.187534 (E_RNA) where: Base-Base interactions energy: -83.056 where: short stacking energy: -40.450 Base-Backbone interact. energy: -3.507 local terms energy: -58.624867 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -3.384 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: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -104.743067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.743067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.743067 (E_RNA) where: Base-Base interactions energy: -38.361 where: short stacking energy: -37.677 Base-Backbone interact. energy: -0.363 local terms energy: -66.019010 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -106.768176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.768176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.768176 (E_RNA) where: Base-Base interactions energy: -47.390 where: short stacking energy: -43.333 Base-Backbone interact. energy: -1.165 local terms energy: -58.212980 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -106.437299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.437299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.437299 (E_RNA) where: Base-Base interactions energy: -54.456 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.014 local terms energy: -51.966990 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -3.645 tors. eta vs tors. theta energy: -5.355 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: 134 Temperature: 1.300000 Total energy: -102.620210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.620210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.620210 (E_RNA) where: Base-Base interactions energy: -41.761 where: short stacking energy: -25.512 Base-Backbone interact. energy: 0.135 local terms energy: -60.994628 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: 0.027 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: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -95.384189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.384189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.384189 (E_RNA) where: Base-Base interactions energy: -37.492 where: short stacking energy: -29.920 Base-Backbone interact. energy: -0.111 local terms energy: -57.781138 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -1.679 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: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -266.516644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.516644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.516644 (E_RNA) where: Base-Base interactions energy: -176.159 where: short stacking energy: -87.009 Base-Backbone interact. energy: -0.261 local terms energy: -90.097086 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -22.815 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -247.762030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.762030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.762030 (E_RNA) where: Base-Base interactions energy: -162.779 where: short stacking energy: -69.406 Base-Backbone interact. energy: 0.967 local terms energy: -85.950206 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -237.964101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.964101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.964101 (E_RNA) where: Base-Base interactions energy: -153.247 where: short stacking energy: -69.505 Base-Backbone interact. energy: -0.564 local terms energy: -84.153247 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -19.496 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: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -215.423006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.423006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.423006 (E_RNA) where: Base-Base interactions energy: -142.004 where: short stacking energy: -58.274 Base-Backbone interact. energy: -0.234 local terms energy: -73.184580 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -17.400 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: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -137.929749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.929749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.929749 (E_RNA) where: Base-Base interactions energy: -70.806 where: short stacking energy: -43.646 Base-Backbone interact. energy: 0.128 local terms energy: -67.252065 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -3.766 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: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -107.295067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.295067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.295067 (E_RNA) where: Base-Base interactions energy: -50.811 where: short stacking energy: -43.314 Base-Backbone interact. energy: -0.170 local terms energy: -56.314547 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -6.991 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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -110.771636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.771636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.771636 (E_RNA) where: Base-Base interactions energy: -43.654 where: short stacking energy: -35.821 Base-Backbone interact. energy: 1.660 local terms energy: -68.777436 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -106.158951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.158951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.158951 (E_RNA) where: Base-Base interactions energy: -50.274 where: short stacking energy: -17.090 Base-Backbone interact. energy: 1.823 local terms energy: -57.708455 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: 0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -105.119854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.119854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.119854 (E_RNA) where: Base-Base interactions energy: -50.039 where: short stacking energy: -25.622 Base-Backbone interact. energy: -1.209 local terms energy: -53.871935 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -4.560 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: 135 Temperature: 1.350000 Total energy: -91.316003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.316003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.316003 (E_RNA) where: Base-Base interactions energy: -34.403 where: short stacking energy: -34.403 Base-Backbone interact. energy: -0.271 local terms energy: -56.642549 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: 1.148 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: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -266.776560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.776560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.776560 (E_RNA) where: Base-Base interactions energy: -166.157 where: short stacking energy: -83.378 Base-Backbone interact. energy: -0.037 local terms energy: -100.582513 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -23.308 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -243.159143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.159143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.159143 (E_RNA) where: Base-Base interactions energy: -160.298 where: short stacking energy: -62.072 Base-Backbone interact. energy: -0.543 local terms energy: -82.317722 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -16.941 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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -236.929721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.929721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.929721 (E_RNA) where: Base-Base interactions energy: -148.150 where: short stacking energy: -69.414 Base-Backbone interact. energy: -0.385 local terms energy: -88.395010 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -203.550650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.550650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.550650 (E_RNA) where: Base-Base interactions energy: -119.041 where: short stacking energy: -62.404 Base-Backbone interact. energy: -0.179 local terms energy: -84.331337 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -16.535 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -114.151799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.151799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.151799 (E_RNA) where: Base-Base interactions energy: -42.014 where: short stacking energy: -38.521 Base-Backbone interact. energy: -0.104 local terms energy: -72.033272 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -9.724 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: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -104.908428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.908428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.908428 (E_RNA) where: Base-Base interactions energy: -43.790 where: short stacking energy: -32.731 Base-Backbone interact. energy: 0.760 local terms energy: -61.878319 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -9.063 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -105.720347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.720347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.720347 (E_RNA) where: Base-Base interactions energy: -37.048 where: short stacking energy: -27.800 Base-Backbone interact. energy: 0.251 local terms energy: -68.922946 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -1.418 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: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -94.053873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.053873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.053873 (E_RNA) where: Base-Base interactions energy: -28.524 where: short stacking energy: -28.301 Base-Backbone interact. energy: -0.141 local terms energy: -65.389191 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -7.218 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: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -94.194467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.194467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.194467 (E_RNA) where: Base-Base interactions energy: -31.838 where: short stacking energy: -29.650 Base-Backbone interact. energy: -0.181 local terms energy: -62.175344 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -90.063361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.063361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.063361 (E_RNA) where: Base-Base interactions energy: -25.066 where: short stacking energy: -23.944 Base-Backbone interact. energy: -0.081 local terms energy: -64.916690 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -3.508 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: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -260.898667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.898667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.898667 (E_RNA) where: Base-Base interactions energy: -167.658 where: short stacking energy: -78.200 Base-Backbone interact. energy: -0.920 local terms energy: -92.321128 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -253.057510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.057510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.057510 (E_RNA) where: Base-Base interactions energy: -172.385 where: short stacking energy: -64.515 Base-Backbone interact. energy: -0.228 local terms energy: -80.444414 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -10.598 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: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -233.153671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.153671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.153671 (E_RNA) where: Base-Base interactions energy: -145.473 where: short stacking energy: -65.757 Base-Backbone interact. energy: -0.042 local terms energy: -87.638895 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -19.611 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: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -209.153415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.153415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.153415 (E_RNA) where: Base-Base interactions energy: -127.897 where: short stacking energy: -52.615 Base-Backbone interact. energy: -0.007 local terms energy: -81.249598 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -118.027963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.027963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.027963 (E_RNA) where: Base-Base interactions energy: -54.718 where: short stacking energy: -27.645 Base-Backbone interact. energy: -0.203 local terms energy: -63.106720 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -14.276 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: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -118.819464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.819464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.819464 (E_RNA) where: Base-Base interactions energy: -55.858 where: short stacking energy: -39.144 Base-Backbone interact. energy: -0.161 local terms energy: -62.800264 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -101.979006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.979006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.979006 (E_RNA) where: Base-Base interactions energy: -43.655 where: short stacking energy: -29.748 Base-Backbone interact. energy: 0.736 local terms energy: -59.060649 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: 4.217 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: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -98.593624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.593624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.593624 (E_RNA) where: Base-Base interactions energy: -39.340 where: short stacking energy: -39.340 Base-Backbone interact. energy: -0.149 local terms energy: -59.104873 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -4.811 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: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -91.175821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.175821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.175821 (E_RNA) where: Base-Base interactions energy: -21.130 where: short stacking energy: -21.130 Base-Backbone interact. energy: -0.147 local terms energy: -69.898211 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -0.346 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: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -86.066336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.066336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.066336 (E_RNA) where: Base-Base interactions energy: -28.029 where: short stacking energy: -26.900 Base-Backbone interact. energy: 2.067 local terms energy: -60.103876 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -0.117 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: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -267.840800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.840800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.840800 (E_RNA) where: Base-Base interactions energy: -171.402 where: short stacking energy: -77.602 Base-Backbone interact. energy: -1.513 local terms energy: -94.925673 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -243.756259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.756259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.756259 (E_RNA) where: Base-Base interactions energy: -156.955 where: short stacking energy: -69.981 Base-Backbone interact. energy: -0.410 local terms energy: -86.391308 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -20.787 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: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -218.747764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.747764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.747764 (E_RNA) where: Base-Base interactions energy: -133.736 where: short stacking energy: -54.220 Base-Backbone interact. energy: -0.268 local terms energy: -84.743758 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -21.025 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -237.462792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.462792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.462792 (E_RNA) where: Base-Base interactions energy: -162.033 where: short stacking energy: -67.867 Base-Backbone interact. energy: -0.601 local terms energy: -74.829099 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -9.224 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -119.580215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.580215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.580215 (E_RNA) where: Base-Base interactions energy: -63.555 where: short stacking energy: -36.178 Base-Backbone interact. energy: -0.212 local terms energy: -55.813285 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -5.414 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -113.145182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.145182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.145182 (E_RNA) where: Base-Base interactions energy: -41.502 where: short stacking energy: -31.796 Base-Backbone interact. energy: -0.075 local terms energy: -71.568295 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -92.916386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.916386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.916386 (E_RNA) where: Base-Base interactions energy: -36.392 where: short stacking energy: -36.392 Base-Backbone interact. energy: -0.608 local terms energy: -55.915974 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -9.507 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -2.532 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: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -84.289243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.289243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.289243 (E_RNA) where: Base-Base interactions energy: -21.992 where: short stacking energy: -19.135 Base-Backbone interact. energy: -0.369 local terms energy: -61.928733 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: 1.498 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: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -97.241408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.241408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.241408 (E_RNA) where: Base-Base interactions energy: -43.485 where: short stacking energy: -30.373 Base-Backbone interact. energy: -0.092 local terms energy: -53.664335 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -7.922 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -2.705 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: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -103.366219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.366219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.366219 (E_RNA) where: Base-Base interactions energy: -41.593 where: short stacking energy: -36.905 Base-Backbone interact. energy: 0.015 local terms energy: -61.787997 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -9.412 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: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -275.207712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.207712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.207712 (E_RNA) where: Base-Base interactions energy: -183.103 where: short stacking energy: -74.964 Base-Backbone interact. energy: -1.712 local terms energy: -90.392692 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -24.885 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: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -231.031583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.031583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.031583 (E_RNA) where: Base-Base interactions energy: -141.581 where: short stacking energy: -76.822 Base-Backbone interact. energy: -0.812 local terms energy: -88.638895 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -17.981 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: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -250.968741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.968741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.968741 (E_RNA) where: Base-Base interactions energy: -161.060 where: short stacking energy: -72.999 Base-Backbone interact. energy: -2.730 local terms energy: -87.178388 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -17.650 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -239.487249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.487249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.487249 (E_RNA) where: Base-Base interactions energy: -160.330 where: short stacking energy: -70.310 Base-Backbone interact. energy: -0.480 local terms energy: -78.676512 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -112.847152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.847152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.847152 (E_RNA) where: Base-Base interactions energy: -43.275 where: short stacking energy: -31.871 Base-Backbone interact. energy: 0.639 local terms energy: -70.211670 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -8.357 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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -112.147021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.147021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.147021 (E_RNA) where: Base-Base interactions energy: -47.876 where: short stacking energy: -47.876 Base-Backbone interact. energy: -0.111 local terms energy: -64.160094 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -101.021757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.021757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.021757 (E_RNA) where: Base-Base interactions energy: -46.212 where: short stacking energy: -42.685 Base-Backbone interact. energy: -0.249 local terms energy: -54.561259 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -112.994363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.994363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.994363 (E_RNA) where: Base-Base interactions energy: -61.367 where: short stacking energy: -33.551 Base-Backbone interact. energy: -0.073 local terms energy: -51.554246 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -95.282386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.282386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.282386 (E_RNA) where: Base-Base interactions energy: -38.590 where: short stacking energy: -26.370 Base-Backbone interact. energy: -0.213 local terms energy: -56.480302 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -5.336 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: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -84.531315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.531315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.531315 (E_RNA) where: Base-Base interactions energy: -25.464 where: short stacking energy: -24.028 Base-Backbone interact. energy: -0.138 local terms energy: -58.929688 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -3.761 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: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -264.625927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.625927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.625927 (E_RNA) where: Base-Base interactions energy: -168.304 where: short stacking energy: -80.087 Base-Backbone interact. energy: -1.164 local terms energy: -95.157362 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -24.297 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: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -244.900957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.900957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.900957 (E_RNA) where: Base-Base interactions energy: -156.633 where: short stacking energy: -77.101 Base-Backbone interact. energy: -0.782 local terms energy: -87.485196 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -260.330712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.330712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.330712 (E_RNA) where: Base-Base interactions energy: -170.970 where: short stacking energy: -78.969 Base-Backbone interact. energy: -0.009 local terms energy: -89.351071 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -212.757444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.757444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.757444 (E_RNA) where: Base-Base interactions energy: -135.750 where: short stacking energy: -65.403 Base-Backbone interact. energy: -0.276 local terms energy: -76.731306 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -8.651 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: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -115.331011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.331011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.331011 (E_RNA) where: Base-Base interactions energy: -47.722 where: short stacking energy: -28.467 Base-Backbone interact. energy: -0.401 local terms energy: -67.207787 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -105.294563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.294563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.294563 (E_RNA) where: Base-Base interactions energy: -45.809 where: short stacking energy: -20.542 Base-Backbone interact. energy: -0.324 local terms energy: -59.160832 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -130.024073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.024073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.024073 (E_RNA) where: Base-Base interactions energy: -69.323 where: short stacking energy: -26.556 Base-Backbone interact. energy: -1.039 local terms energy: -59.662138 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -4.506 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: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -111.442990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.442990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.442990 (E_RNA) where: Base-Base interactions energy: -44.736 where: short stacking energy: -22.236 Base-Backbone interact. energy: 1.351 local terms energy: -68.057461 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -1.364 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: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -95.815052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.815052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.815052 (E_RNA) where: Base-Base interactions energy: -37.443 where: short stacking energy: -25.595 Base-Backbone interact. energy: 0.399 local terms energy: -58.770750 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -2.002 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: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -94.236128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.236128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.236128 (E_RNA) where: Base-Base interactions energy: -32.567 where: short stacking energy: -30.278 Base-Backbone interact. energy: -0.234 local terms energy: -61.434626 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -261.796692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.796692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.796692 (E_RNA) where: Base-Base interactions energy: -171.373 where: short stacking energy: -82.574 Base-Backbone interact. energy: -0.576 local terms energy: -89.847939 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -22.791 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -254.777615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.777615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.777615 (E_RNA) where: Base-Base interactions energy: -168.883 where: short stacking energy: -77.558 Base-Backbone interact. energy: -0.068 local terms energy: -85.825903 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -16.352 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: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -231.246875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.246875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.246875 (E_RNA) where: Base-Base interactions energy: -144.168 where: short stacking energy: -65.182 Base-Backbone interact. energy: -0.042 local terms energy: -87.037622 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -170.519961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.519961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.519961 (E_RNA) where: Base-Base interactions energy: -103.068 where: short stacking energy: -55.110 Base-Backbone interact. energy: -0.427 local terms energy: -67.024445 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -8.761 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -108.897442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.897442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.897442 (E_RNA) where: Base-Base interactions energy: -50.092 where: short stacking energy: -34.812 Base-Backbone interact. energy: -0.247 local terms energy: -58.558459 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -1.378 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -141.055438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.055438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.055438 (E_RNA) where: Base-Base interactions energy: -79.964 where: short stacking energy: -43.327 Base-Backbone interact. energy: -0.520 local terms energy: -60.571915 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -2.866 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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -97.198054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.198054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.198054 (E_RNA) where: Base-Base interactions energy: -32.720 where: short stacking energy: -27.192 Base-Backbone interact. energy: -0.546 local terms energy: -63.931451 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: 0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -142.677583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.677583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.677583 (E_RNA) where: Base-Base interactions energy: -68.943 where: short stacking energy: -42.566 Base-Backbone interact. energy: -0.369 local terms energy: -73.365886 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -13.390 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: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -89.492063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.492063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.492063 (E_RNA) where: Base-Base interactions energy: -29.898 where: short stacking energy: -25.499 Base-Backbone interact. energy: -0.240 local terms energy: -59.353839 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -1.490 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: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -84.943111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.943111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.943111 (E_RNA) where: Base-Base interactions energy: -30.081 where: short stacking energy: -24.601 Base-Backbone interact. energy: -0.618 local terms energy: -54.243993 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -0.899 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -260.854730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.854730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.854730 (E_RNA) where: Base-Base interactions energy: -168.141 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.002 local terms energy: -92.712484 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -21.265 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: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -266.991940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.991940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.991940 (E_RNA) where: Base-Base interactions energy: -169.683 where: short stacking energy: -80.263 Base-Backbone interact. energy: -0.602 local terms energy: -96.707548 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -237.070400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.070400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.070400 (E_RNA) where: Base-Base interactions energy: -157.789 where: short stacking energy: -63.041 Base-Backbone interact. energy: 0.844 local terms energy: -80.125503 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -14.617 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: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -210.047844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.047844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.047844 (E_RNA) where: Base-Base interactions energy: -133.699 where: short stacking energy: -59.117 Base-Backbone interact. energy: -0.115 local terms energy: -76.234256 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -13.276 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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -167.067919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.067919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.067919 (E_RNA) where: Base-Base interactions energy: -109.531 where: short stacking energy: -44.788 Base-Backbone interact. energy: 0.152 local terms energy: -57.689243 where: bonds (distance) C4'-P energy: -7.710 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -7.497 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: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -132.953117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.953117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.953117 (E_RNA) where: Base-Base interactions energy: -79.763 where: short stacking energy: -31.802 Base-Backbone interact. energy: 2.583 local terms energy: -55.773561 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -96.842910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.842910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.842910 (E_RNA) where: Base-Base interactions energy: -31.801 where: short stacking energy: -27.971 Base-Backbone interact. energy: -0.822 local terms energy: -64.219555 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -7.707 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -98.767975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.767975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.767975 (E_RNA) where: Base-Base interactions energy: -35.792 where: short stacking energy: -31.574 Base-Backbone interact. energy: -0.039 local terms energy: -62.937730 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -4.180 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: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -91.015171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.015171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.015171 (E_RNA) where: Base-Base interactions energy: -29.113 where: short stacking energy: -21.089 Base-Backbone interact. energy: -0.144 local terms energy: -61.758303 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -0.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -101.614682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.614682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.614682 (E_RNA) where: Base-Base interactions energy: -38.700 where: short stacking energy: -38.241 Base-Backbone interact. energy: 0.953 local terms energy: -63.867591 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -5.414 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: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -268.669526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.669526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.669526 (E_RNA) where: Base-Base interactions energy: -176.403 where: short stacking energy: -80.611 Base-Backbone interact. energy: -0.049 local terms energy: -92.216913 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -22.593 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: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -254.336988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.336988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.336988 (E_RNA) where: Base-Base interactions energy: -163.815 where: short stacking energy: -74.976 Base-Backbone interact. energy: -0.814 local terms energy: -89.708560 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -20.494 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: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -227.081238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.081238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.081238 (E_RNA) where: Base-Base interactions energy: -143.720 where: short stacking energy: -57.817 Base-Backbone interact. energy: -0.384 local terms energy: -82.977110 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -15.665 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: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -205.539328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.539328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.539328 (E_RNA) where: Base-Base interactions energy: -125.495 where: short stacking energy: -68.553 Base-Backbone interact. energy: -0.084 local terms energy: -79.960111 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -163.854486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.854486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.854486 (E_RNA) where: Base-Base interactions energy: -92.556 where: short stacking energy: -51.759 Base-Backbone interact. energy: -0.912 local terms energy: -70.387121 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -11.546 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: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -145.028957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.028957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.028957 (E_RNA) where: Base-Base interactions energy: -80.710 where: short stacking energy: -36.685 Base-Backbone interact. energy: 0.125 local terms energy: -64.444078 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -114.709084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.709084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.709084 (E_RNA) where: Base-Base interactions energy: -49.774 where: short stacking energy: -36.029 Base-Backbone interact. energy: -0.206 local terms energy: -64.729616 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -5.057 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: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -97.867661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.867661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.867661 (E_RNA) where: Base-Base interactions energy: -32.927 where: short stacking energy: -29.597 Base-Backbone interact. energy: -0.023 local terms energy: -64.917450 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -2.446 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: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -87.612947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.612947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.612947 (E_RNA) where: Base-Base interactions energy: -37.842 where: short stacking energy: -29.013 Base-Backbone interact. energy: -1.021 local terms energy: -48.750428 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: 6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -83.411402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.411402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.411402 (E_RNA) where: Base-Base interactions energy: -22.591 where: short stacking energy: -16.007 Base-Backbone interact. energy: -0.191 local terms energy: -60.629569 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -0.444 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: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -267.146995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.146995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.146995 (E_RNA) where: Base-Base interactions energy: -173.859 where: short stacking energy: -75.176 Base-Backbone interact. energy: -0.330 local terms energy: -92.958355 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -16.948 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: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -251.419932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.419932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.419932 (E_RNA) where: Base-Base interactions energy: -164.220 where: short stacking energy: -78.298 Base-Backbone interact. energy: -0.297 local terms energy: -86.903049 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -20.311 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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -203.528377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.528377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.528377 (E_RNA) where: Base-Base interactions energy: -119.684 where: short stacking energy: -58.545 Base-Backbone interact. energy: -0.189 local terms energy: -83.654831 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -232.598215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.598215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.598215 (E_RNA) where: Base-Base interactions energy: -152.436 where: short stacking energy: -72.755 Base-Backbone interact. energy: 0.520 local terms energy: -80.682525 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -20.321 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: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -149.846994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.846994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.846994 (E_RNA) where: Base-Base interactions energy: -75.917 where: short stacking energy: -38.744 Base-Backbone interact. energy: -1.756 local terms energy: -72.173975 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -10.547 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: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -157.632304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.632304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.632304 (E_RNA) where: Base-Base interactions energy: -78.842 where: short stacking energy: -46.069 Base-Backbone interact. energy: -0.010 local terms energy: -78.780965 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -15.893 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -98.421258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.421258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.421258 (E_RNA) where: Base-Base interactions energy: -35.177 where: short stacking energy: -32.386 Base-Backbone interact. energy: -0.159 local terms energy: -63.085406 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -3.374 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: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -111.846891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.846891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.846891 (E_RNA) where: Base-Base interactions energy: -51.902 where: short stacking energy: -41.660 Base-Backbone interact. energy: -0.120 local terms energy: -59.824074 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -95.491490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.491490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.491490 (E_RNA) where: Base-Base interactions energy: -39.764 where: short stacking energy: -26.992 Base-Backbone interact. energy: -0.070 local terms energy: -55.657295 where: bonds (distance) C4'-P energy: -4.586 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -9.969 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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -83.591081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.591081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.591081 (E_RNA) where: Base-Base interactions energy: -32.481 where: short stacking energy: -26.782 Base-Backbone interact. energy: -0.877 local terms energy: -50.233123 where: bonds (distance) C4'-P energy: -8.586 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -263.975451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.975451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.975451 (E_RNA) where: Base-Base interactions energy: -187.250 where: short stacking energy: -75.882 Base-Backbone interact. energy: -0.316 local terms energy: -76.409780 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -259.587636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.587636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.587636 (E_RNA) where: Base-Base interactions energy: -169.986 where: short stacking energy: -78.938 Base-Backbone interact. energy: 1.059 local terms energy: -90.660371 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -220.004104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.004104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.004104 (E_RNA) where: Base-Base interactions energy: -130.973 where: short stacking energy: -65.025 Base-Backbone interact. energy: -0.418 local terms energy: -88.612915 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -19.432 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: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -227.409142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.409142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.409142 (E_RNA) where: Base-Base interactions energy: -148.003 where: short stacking energy: -59.679 Base-Backbone interact. energy: -0.267 local terms energy: -79.139333 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -15.356 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: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -141.509100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.509100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.509100 (E_RNA) where: Base-Base interactions energy: -70.500 where: short stacking energy: -41.749 Base-Backbone interact. energy: -0.769 local terms energy: -70.240218 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -127.038071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.038071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.038071 (E_RNA) where: Base-Base interactions energy: -57.717 where: short stacking energy: -39.278 Base-Backbone interact. energy: -0.299 local terms energy: -69.021956 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -149.984529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.984529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.984529 (E_RNA) where: Base-Base interactions energy: -81.644 where: short stacking energy: -47.679 Base-Backbone interact. energy: -0.039 local terms energy: -68.302129 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -10.659 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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -90.139499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.139499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.139499 (E_RNA) where: Base-Base interactions energy: -29.185 where: short stacking energy: -26.563 Base-Backbone interact. energy: 1.160 local terms energy: -62.113610 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: 0.519 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -93.302473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.302473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.302473 (E_RNA) where: Base-Base interactions energy: -36.907 where: short stacking energy: -36.907 Base-Backbone interact. energy: -0.112 local terms energy: -56.283475 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -81.246732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.246732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.246732 (E_RNA) where: Base-Base interactions energy: -32.007 where: short stacking energy: -26.495 Base-Backbone interact. energy: -0.641 local terms energy: -48.598148 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: 3.221 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: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -270.365179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.365179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.365179 (E_RNA) where: Base-Base interactions energy: -177.616 where: short stacking energy: -78.837 Base-Backbone interact. energy: 1.089 local terms energy: -93.838377 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -24.004 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: 146 Temperature: 0.950000 Total energy: -252.959299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.959299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.959299 (E_RNA) where: Base-Base interactions energy: -170.706 where: short stacking energy: -75.488 Base-Backbone interact. energy: -0.295 local terms energy: -81.957745 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -18.597 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: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -217.301764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.301764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.301764 (E_RNA) where: Base-Base interactions energy: -139.161 where: short stacking energy: -62.543 Base-Backbone interact. energy: -0.792 local terms energy: -77.349080 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -10.339 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -226.374906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.374906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.374906 (E_RNA) where: Base-Base interactions energy: -144.570 where: short stacking energy: -71.547 Base-Backbone interact. energy: -0.666 local terms energy: -81.139078 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -23.409 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: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -158.518060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.518060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.518060 (E_RNA) where: Base-Base interactions energy: -87.795 where: short stacking energy: -54.124 Base-Backbone interact. energy: -0.076 local terms energy: -70.647266 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -11.222 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: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -135.846778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.846778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.846778 (E_RNA) where: Base-Base interactions energy: -77.500 where: short stacking energy: -38.941 Base-Backbone interact. energy: -0.744 local terms energy: -57.603186 where: bonds (distance) C4'-P energy: -9.633 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -4.276 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: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -124.442775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.442775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.442775 (E_RNA) where: Base-Base interactions energy: -62.117 where: short stacking energy: -35.682 Base-Backbone interact. energy: -0.195 local terms energy: -62.130233 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -6.594 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: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -108.957551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.957551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.957551 (E_RNA) where: Base-Base interactions energy: -37.729 where: short stacking energy: -29.577 Base-Backbone interact. energy: -0.749 local terms energy: -70.478776 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -90.391775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.391775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.391775 (E_RNA) where: Base-Base interactions energy: -33.005 where: short stacking energy: -26.207 Base-Backbone interact. energy: -0.186 local terms energy: -57.199945 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -8.438 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: 0.561 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: 146 Temperature: 1.350000 Total energy: -95.249485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.249485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.249485 (E_RNA) where: Base-Base interactions energy: -40.383 where: short stacking energy: -21.334 Base-Backbone interact. energy: 0.461 local terms energy: -55.327153 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: 4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -270.264918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.264918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.264918 (E_RNA) where: Base-Base interactions energy: -181.780 where: short stacking energy: -83.324 Base-Backbone interact. energy: -1.672 local terms energy: -86.812436 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -22.323 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: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -260.610458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.610458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.610458 (E_RNA) where: Base-Base interactions energy: -174.339 where: short stacking energy: -82.702 Base-Backbone interact. energy: -0.008 local terms energy: -86.263638 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -215.171882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.171882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.171882 (E_RNA) where: Base-Base interactions energy: -142.101 where: short stacking energy: -53.435 Base-Backbone interact. energy: -0.105 local terms energy: -72.965912 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -18.050 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -199.448086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.448086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.448086 (E_RNA) where: Base-Base interactions energy: -120.662 where: short stacking energy: -65.575 Base-Backbone interact. energy: -0.127 local terms energy: -78.659370 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -17.068 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -140.187158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.187158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.187158 (E_RNA) where: Base-Base interactions energy: -78.987 where: short stacking energy: -43.349 Base-Backbone interact. energy: -1.645 local terms energy: -59.555549 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -157.788965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.788965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.788965 (E_RNA) where: Base-Base interactions energy: -81.761 where: short stacking energy: -42.971 Base-Backbone interact. energy: -1.545 local terms energy: -74.483402 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -12.459 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: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -104.228311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.228311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.228311 (E_RNA) where: Base-Base interactions energy: -42.662 where: short stacking energy: -32.716 Base-Backbone interact. energy: -0.339 local terms energy: -61.227512 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -9.741 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: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -97.633494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.633494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.633494 (E_RNA) where: Base-Base interactions energy: -36.740 where: short stacking energy: -23.279 Base-Backbone interact. energy: 0.815 local terms energy: -61.708124 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: 1.276 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: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -93.771811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.771811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.771811 (E_RNA) where: Base-Base interactions energy: -37.973 where: short stacking energy: -24.093 Base-Backbone interact. energy: -0.330 local terms energy: -55.468730 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: 0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -87.195065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.195065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.195065 (E_RNA) where: Base-Base interactions energy: -26.021 where: short stacking energy: -15.980 Base-Backbone interact. energy: -0.273 local terms energy: -60.901000 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: 0.940 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: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -276.380738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.380738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.380738 (E_RNA) where: Base-Base interactions energy: -184.360 where: short stacking energy: -89.759 Base-Backbone interact. energy: -1.285 local terms energy: -90.735536 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -26.203 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: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -242.323439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.323439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.323439 (E_RNA) where: Base-Base interactions energy: -158.612 where: short stacking energy: -77.501 Base-Backbone interact. energy: -0.135 local terms energy: -83.576509 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -18.815 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: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -208.843315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.843315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.843315 (E_RNA) where: Base-Base interactions energy: -133.941 where: short stacking energy: -62.210 Base-Backbone interact. energy: 0.736 local terms energy: -75.638014 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -11.394 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: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -227.496673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.496673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.496673 (E_RNA) where: Base-Base interactions energy: -143.571 where: short stacking energy: -65.218 Base-Backbone interact. energy: -0.805 local terms energy: -83.120795 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -17.231 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: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -166.036654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.036654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.036654 (E_RNA) where: Base-Base interactions energy: -99.551 where: short stacking energy: -44.141 Base-Backbone interact. energy: -1.874 local terms energy: -64.611408 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -8.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -124.737215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.737215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.737215 (E_RNA) where: Base-Base interactions energy: -69.646 where: short stacking energy: -38.969 Base-Backbone interact. energy: -1.442 local terms energy: -53.649350 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: 1.275 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: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -100.278912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.278912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.278912 (E_RNA) where: Base-Base interactions energy: -45.020 where: short stacking energy: -31.358 Base-Backbone interact. energy: -0.265 local terms energy: -54.993745 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -4.897 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: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -105.072737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.072737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.072737 (E_RNA) where: Base-Base interactions energy: -42.495 where: short stacking energy: -26.792 Base-Backbone interact. energy: -0.890 local terms energy: -61.688060 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -5.810 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: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -93.176956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.176956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.176956 (E_RNA) where: Base-Base interactions energy: -34.451 where: short stacking energy: -34.451 Base-Backbone interact. energy: 0.873 local terms energy: -59.598203 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -10.106 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: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -95.766696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.766696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.766696 (E_RNA) where: Base-Base interactions energy: -36.621 where: short stacking energy: -28.876 Base-Backbone interact. energy: -0.279 local terms energy: -58.866505 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -266.128912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.128912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.128912 (E_RNA) where: Base-Base interactions energy: -170.557 where: short stacking energy: -77.205 Base-Backbone interact. energy: -1.145 local terms energy: -94.426703 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -231.965525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.965525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.965525 (E_RNA) where: Base-Base interactions energy: -153.322 where: short stacking energy: -72.861 Base-Backbone interact. energy: -0.078 local terms energy: -78.565719 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -17.743 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: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -199.903037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.903037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.903037 (E_RNA) where: Base-Base interactions energy: -124.657 where: short stacking energy: -65.174 Base-Backbone interact. energy: -0.224 local terms energy: -75.021550 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -234.724680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.724680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.724680 (E_RNA) where: Base-Base interactions energy: -155.492 where: short stacking energy: -67.570 Base-Backbone interact. energy: -0.264 local terms energy: -78.968819 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -16.981 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: 149 Temperature: 1.100000 Total energy: -175.894987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.894987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.894987 (E_RNA) where: Base-Base interactions energy: -100.613 where: short stacking energy: -58.250 Base-Backbone interact. energy: -0.246 local terms energy: -75.035132 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -112.076912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.076912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.076912 (E_RNA) where: Base-Base interactions energy: -47.620 where: short stacking energy: -47.620 Base-Backbone interact. energy: -0.289 local terms energy: -64.168302 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -108.897517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.897517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.897517 (E_RNA) where: Base-Base interactions energy: -43.430 where: short stacking energy: -27.587 Base-Backbone interact. energy: -0.536 local terms energy: -64.931920 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -8.115 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: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -102.697950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.697950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.697950 (E_RNA) where: Base-Base interactions energy: -38.120 where: short stacking energy: -37.895 Base-Backbone interact. energy: -0.089 local terms energy: -64.489393 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -4.150 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: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -92.830466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.830466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.830466 (E_RNA) where: Base-Base interactions energy: -31.476 where: short stacking energy: -20.511 Base-Backbone interact. energy: -0.407 local terms energy: -60.947494 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -3.331 tors. eta vs tors. theta energy: -3.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -95.413027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.413027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.413027 (E_RNA) where: Base-Base interactions energy: -40.334 where: short stacking energy: -40.056 Base-Backbone interact. energy: -0.128 local terms energy: -54.950963 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -5.247 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: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -269.118180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.118180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.118180 (E_RNA) where: Base-Base interactions energy: -178.065 where: short stacking energy: -86.891 Base-Backbone interact. energy: -0.316 local terms energy: -90.737502 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -240.632739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.632739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.632739 (E_RNA) where: Base-Base interactions energy: -161.105 where: short stacking energy: -69.236 Base-Backbone interact. energy: -0.071 local terms energy: -79.456823 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -13.940 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: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -235.214866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.214866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.214866 (E_RNA) where: Base-Base interactions energy: -158.065 where: short stacking energy: -72.645 Base-Backbone interact. energy: -0.222 local terms energy: -76.927466 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -208.072326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.072326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.072326 (E_RNA) where: Base-Base interactions energy: -126.454 where: short stacking energy: -65.437 Base-Backbone interact. energy: -0.082 local terms energy: -81.535891 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -16.216 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: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -193.304227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.304227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.304227 (E_RNA) where: Base-Base interactions energy: -103.767 where: short stacking energy: -54.756 Base-Backbone interact. energy: -1.013 local terms energy: -88.524336 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -17.584 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: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -106.175236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.175236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.175236 (E_RNA) where: Base-Base interactions energy: -45.150 where: short stacking energy: -38.644 Base-Backbone interact. energy: -0.503 local terms energy: -60.522472 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -6.551 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: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -103.568384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.568384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.568384 (E_RNA) where: Base-Base interactions energy: -39.014 where: short stacking energy: -37.214 Base-Backbone interact. energy: -0.160 local terms energy: -64.393943 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -10.379 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: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -113.788267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.788267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.788267 (E_RNA) where: Base-Base interactions energy: -36.743 where: short stacking energy: -35.997 Base-Backbone interact. energy: -0.102 local terms energy: -76.943877 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -9.560 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: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -88.456088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.456088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.456088 (E_RNA) where: Base-Base interactions energy: -28.864 where: short stacking energy: -28.697 Base-Backbone interact. energy: -1.148 local terms energy: -58.444416 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -103.528403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.528403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.528403 (E_RNA) where: Base-Base interactions energy: -42.216 where: short stacking energy: -42.216 Base-Backbone interact. energy: -0.265 local terms energy: -61.047427 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -0.728 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: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -265.126871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.126871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.126871 (E_RNA) where: Base-Base interactions energy: -174.705 where: short stacking energy: -80.303 Base-Backbone interact. energy: -0.666 local terms energy: -89.755496 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -13.606 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: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -252.747254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.747254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.747254 (E_RNA) where: Base-Base interactions energy: -159.415 where: short stacking energy: -82.581 Base-Backbone interact. energy: -0.732 local terms energy: -92.600580 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -21.615 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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -229.649648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.649648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.649648 (E_RNA) where: Base-Base interactions energy: -141.907 where: short stacking energy: -58.877 Base-Backbone interact. energy: -0.259 local terms energy: -87.483800 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -17.563 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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -226.054686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.054686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.054686 (E_RNA) where: Base-Base interactions energy: -132.283 where: short stacking energy: -66.886 Base-Backbone interact. energy: -0.083 local terms energy: -93.688300 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -18.817 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: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -184.722649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.722649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.722649 (E_RNA) where: Base-Base interactions energy: -103.359 where: short stacking energy: -66.083 Base-Backbone interact. energy: -0.216 local terms energy: -81.147865 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -107.411043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.411043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.411043 (E_RNA) where: Base-Base interactions energy: -40.786 where: short stacking energy: -31.293 Base-Backbone interact. energy: -0.742 local terms energy: -65.882988 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -106.164241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.164241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.164241 (E_RNA) where: Base-Base interactions energy: -40.820 where: short stacking energy: -38.199 Base-Backbone interact. energy: -0.150 local terms energy: -65.194123 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -8.699 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: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -100.204354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.204354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.204354 (E_RNA) where: Base-Base interactions energy: -39.142 where: short stacking energy: -20.362 Base-Backbone interact. energy: -0.089 local terms energy: -60.972774 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: 1.642 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: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -91.640043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.640043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.640043 (E_RNA) where: Base-Base interactions energy: -34.607 where: short stacking energy: -28.419 Base-Backbone interact. energy: -0.221 local terms energy: -56.811319 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -4.288 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: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -85.042974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.042974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.042974 (E_RNA) where: Base-Base interactions energy: -30.521 where: short stacking energy: -30.084 Base-Backbone interact. energy: 0.256 local terms energy: -54.777391 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -0.349 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: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -274.927573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.927573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.927573 (E_RNA) where: Base-Base interactions energy: -181.084 where: short stacking energy: -82.759 Base-Backbone interact. energy: -0.458 local terms energy: -93.385457 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -23.273 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: 152 Temperature: 0.950000 Total energy: -233.952199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.952199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.952199 (E_RNA) where: Base-Base interactions energy: -152.314 where: short stacking energy: -70.871 Base-Backbone interact. energy: -0.871 local terms energy: -80.767093 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -16.397 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: 152 Temperature: 1.000000 Total energy: -235.244448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.244448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.244448 (E_RNA) where: Base-Base interactions energy: -155.479 where: short stacking energy: -60.073 Base-Backbone interact. energy: 0.006 local terms energy: -79.770591 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -15.364 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: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -167.494450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.494450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.494450 (E_RNA) where: Base-Base interactions energy: -104.287 where: short stacking energy: -59.004 Base-Backbone interact. energy: -1.078 local terms energy: -62.129329 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -13.260 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: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -107.674231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.674231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.674231 (E_RNA) where: Base-Base interactions energy: -39.281 where: short stacking energy: -39.281 Base-Backbone interact. energy: -0.260 local terms energy: -68.133942 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -10.331 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: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -122.478675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.478675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.478675 (E_RNA) where: Base-Base interactions energy: -63.502 where: short stacking energy: -38.656 Base-Backbone interact. energy: 0.617 local terms energy: -59.594088 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -109.026365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.026365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.026365 (E_RNA) where: Base-Base interactions energy: -37.744 where: short stacking energy: -28.873 Base-Backbone interact. energy: -0.349 local terms energy: -70.933676 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -2.246 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: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -87.588518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.588518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.588518 (E_RNA) where: Base-Base interactions energy: -34.265 where: short stacking energy: -33.890 Base-Backbone interact. energy: -0.249 local terms energy: -53.074281 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -85.321694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.321694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.321694 (E_RNA) where: Base-Base interactions energy: -42.991 where: short stacking energy: -28.607 Base-Backbone interact. energy: 0.423 local terms energy: -42.753871 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -6.127 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: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -99.401596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.401596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.401596 (E_RNA) where: Base-Base interactions energy: -45.170 where: short stacking energy: -31.814 Base-Backbone interact. energy: -0.270 local terms energy: -53.962189 where: bonds (distance) C4'-P energy: -6.071 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -4.638 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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -274.216847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.216847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.216847 (E_RNA) where: Base-Base interactions energy: -176.144 where: short stacking energy: -76.194 Base-Backbone interact. energy: -1.503 local terms energy: -96.569559 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -22.954 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -261.026909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.026909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.026909 (E_RNA) where: Base-Base interactions energy: -166.734 where: short stacking energy: -77.931 Base-Backbone interact. energy: -0.025 local terms energy: -94.267511 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -22.224 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: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -236.838571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.838571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.838571 (E_RNA) where: Base-Base interactions energy: -157.079 where: short stacking energy: -69.032 Base-Backbone interact. energy: -1.385 local terms energy: -78.374346 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -18.427 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: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -172.582636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.582636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.582636 (E_RNA) where: Base-Base interactions energy: -99.630 where: short stacking energy: -56.568 Base-Backbone interact. energy: -0.115 local terms energy: -72.837125 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -13.644 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: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -113.852071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.852071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.852071 (E_RNA) where: Base-Base interactions energy: -54.132 where: short stacking energy: -42.145 Base-Backbone interact. energy: 0.561 local terms energy: -60.280925 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -9.044 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: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -114.615289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.615289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.615289 (E_RNA) where: Base-Base interactions energy: -36.989 where: short stacking energy: -30.483 Base-Backbone interact. energy: -0.219 local terms energy: -77.407428 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -8.904 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -101.833695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.833695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.833695 (E_RNA) where: Base-Base interactions energy: -37.485 where: short stacking energy: -37.160 Base-Backbone interact. energy: -0.361 local terms energy: -63.988431 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -3.063 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -101.324449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.324449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.324449 (E_RNA) where: Base-Base interactions energy: -44.126 where: short stacking energy: -38.664 Base-Backbone interact. energy: 0.973 local terms energy: -58.171922 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -7.706 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -93.898890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.898890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.898890 (E_RNA) where: Base-Base interactions energy: -31.032 where: short stacking energy: -31.032 Base-Backbone interact. energy: -0.148 local terms energy: -62.718686 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -4.628 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: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -82.725862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.725862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.725862 (E_RNA) where: Base-Base interactions energy: -28.556 where: short stacking energy: -28.556 Base-Backbone interact. energy: -0.234 local terms energy: -53.935332 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -11.356 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -4.196 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: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -259.175392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.175392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.175392 (E_RNA) where: Base-Base interactions energy: -166.316 where: short stacking energy: -78.232 Base-Backbone interact. energy: -0.106 local terms energy: -92.753178 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -22.167 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: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -262.881163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.881163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.881163 (E_RNA) where: Base-Base interactions energy: -165.666 where: short stacking energy: -82.502 Base-Backbone interact. energy: -1.065 local terms energy: -96.151017 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -235.158694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.158694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.158694 (E_RNA) where: Base-Base interactions energy: -148.095 where: short stacking energy: -54.181 Base-Backbone interact. energy: -2.095 local terms energy: -84.968796 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -16.019 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: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -182.164937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.164937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.164937 (E_RNA) where: Base-Base interactions energy: -106.738 where: short stacking energy: -60.580 Base-Backbone interact. energy: -0.386 local terms energy: -75.040704 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -15.742 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: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -124.046848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.046848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.046848 (E_RNA) where: Base-Base interactions energy: -63.345 where: short stacking energy: -49.314 Base-Backbone interact. energy: -0.201 local terms energy: -60.501123 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -8.554 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -102.134792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.134792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.134792 (E_RNA) where: Base-Base interactions energy: -37.918 where: short stacking energy: -33.677 Base-Backbone interact. energy: -0.213 local terms energy: -64.003395 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -4.775 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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -104.829016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.829016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.829016 (E_RNA) where: Base-Base interactions energy: -40.475 where: short stacking energy: -34.008 Base-Backbone interact. energy: -0.126 local terms energy: -64.228342 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -6.714 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: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -93.614438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.614438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.614438 (E_RNA) where: Base-Base interactions energy: -26.417 where: short stacking energy: -21.257 Base-Backbone interact. energy: -0.472 local terms energy: -66.725832 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -10.299 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: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -102.427939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.427939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.427939 (E_RNA) where: Base-Base interactions energy: -41.847 where: short stacking energy: -31.005 Base-Backbone interact. energy: -0.339 local terms energy: -60.241578 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -1.162 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -83.753302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.753302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.753302 (E_RNA) where: Base-Base interactions energy: -27.409 where: short stacking energy: -24.812 Base-Backbone interact. energy: -0.520 local terms energy: -55.824411 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: 2.841 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: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -261.252994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.252994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.252994 (E_RNA) where: Base-Base interactions energy: -161.583 where: short stacking energy: -79.809 Base-Backbone interact. energy: -0.249 local terms energy: -99.421273 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -25.228 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: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -244.768555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.768555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.768555 (E_RNA) where: Base-Base interactions energy: -149.702 where: short stacking energy: -67.304 Base-Backbone interact. energy: -1.582 local terms energy: -93.484997 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -19.753 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: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -259.776173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.776173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.776173 (E_RNA) where: Base-Base interactions energy: -166.984 where: short stacking energy: -78.513 Base-Backbone interact. energy: -1.179 local terms energy: -91.612922 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -14.163 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: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -123.126017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.126017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.126017 (E_RNA) where: Base-Base interactions energy: -50.101 where: short stacking energy: -50.101 Base-Backbone interact. energy: -0.018 local terms energy: -73.007032 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -14.100 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: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -165.726744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.726744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.726744 (E_RNA) where: Base-Base interactions energy: -94.025 where: short stacking energy: -50.298 Base-Backbone interact. energy: -0.280 local terms energy: -71.421681 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -11.623 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: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -107.304352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.304352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.304352 (E_RNA) where: Base-Base interactions energy: -37.465 where: short stacking energy: -37.465 Base-Backbone interact. energy: -0.160 local terms energy: -69.678591 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -7.890 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: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -110.554865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.554865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.554865 (E_RNA) where: Base-Base interactions energy: -37.609 where: short stacking energy: -36.366 Base-Backbone interact. energy: -0.192 local terms energy: -72.753078 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -5.750 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: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -97.644414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.644414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.644414 (E_RNA) where: Base-Base interactions energy: -30.037 where: short stacking energy: -28.030 Base-Backbone interact. energy: 0.367 local terms energy: -67.974457 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -2.100 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -81.987602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.987602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.987602 (E_RNA) where: Base-Base interactions energy: -23.781 where: short stacking energy: -22.800 Base-Backbone interact. energy: -0.186 local terms energy: -58.020248 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: 0.056 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: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -80.925865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.925865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.925865 (E_RNA) where: Base-Base interactions energy: -26.009 where: short stacking energy: -15.678 Base-Backbone interact. energy: -0.184 local terms energy: -54.733060 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -8.109 flat angles P-C4'-P energy: -9.780 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: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -263.401647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.401647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.401647 (E_RNA) where: Base-Base interactions energy: -170.166 where: short stacking energy: -91.171 Base-Backbone interact. energy: -0.242 local terms energy: -92.993042 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -25.884 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: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -240.679676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.679676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.679676 (E_RNA) where: Base-Base interactions energy: -152.045 where: short stacking energy: -76.614 Base-Backbone interact. energy: -1.626 local terms energy: -87.008916 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -20.294 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -263.614611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.614611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.614611 (E_RNA) where: Base-Base interactions energy: -169.585 where: short stacking energy: -72.768 Base-Backbone interact. energy: -1.138 local terms energy: -92.891897 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -21.609 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: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -121.685049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.685049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.685049 (E_RNA) where: Base-Base interactions energy: -50.938 where: short stacking energy: -44.326 Base-Backbone interact. energy: 3.833 local terms energy: -74.579732 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -10.668 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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -205.859662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.859662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.859662 (E_RNA) where: Base-Base interactions energy: -134.117 where: short stacking energy: -70.187 Base-Backbone interact. energy: -0.123 local terms energy: -71.619917 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -13.190 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: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -111.649437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.649437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.649437 (E_RNA) where: Base-Base interactions energy: -39.654 where: short stacking energy: -31.559 Base-Backbone interact. energy: -0.734 local terms energy: -71.261550 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -4.065 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -97.040414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.040414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.040414 (E_RNA) where: Base-Base interactions energy: -39.753 where: short stacking energy: -31.182 Base-Backbone interact. energy: -0.286 local terms energy: -57.001178 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -10.569 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -1.935 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -93.391398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.391398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.391398 (E_RNA) where: Base-Base interactions energy: -32.604 where: short stacking energy: -30.368 Base-Backbone interact. energy: -0.251 local terms energy: -60.536163 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -80.051450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.051450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.051450 (E_RNA) where: Base-Base interactions energy: -30.481 where: short stacking energy: -17.547 Base-Backbone interact. energy: -1.114 local terms energy: -48.456618 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -8.884 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: 0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -86.787989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.787989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.787989 (E_RNA) where: Base-Base interactions energy: -27.882 where: short stacking energy: -21.034 Base-Backbone interact. energy: -0.185 local terms energy: -58.720527 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -264.488567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.488567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.488567 (E_RNA) where: Base-Base interactions energy: -176.238 where: short stacking energy: -80.034 Base-Backbone interact. energy: -0.033 local terms energy: -88.218382 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -25.644 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: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -263.635261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.635261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.635261 (E_RNA) where: Base-Base interactions energy: -171.162 where: short stacking energy: -71.601 Base-Backbone interact. energy: -1.031 local terms energy: -91.442257 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -237.559951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.559951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.559951 (E_RNA) where: Base-Base interactions energy: -156.128 where: short stacking energy: -54.596 Base-Backbone interact. energy: -1.527 local terms energy: -79.904248 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -211.459809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.459809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.459809 (E_RNA) where: Base-Base interactions energy: -136.603 where: short stacking energy: -54.484 Base-Backbone interact. energy: 0.850 local terms energy: -75.707570 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -11.532 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: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -121.316428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.316428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.316428 (E_RNA) where: Base-Base interactions energy: -56.686 where: short stacking energy: -34.002 Base-Backbone interact. energy: -0.142 local terms energy: -64.488648 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -5.311 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: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -111.526906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.526906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.526906 (E_RNA) where: Base-Base interactions energy: -42.481 where: short stacking energy: -39.303 Base-Backbone interact. energy: -0.073 local terms energy: -68.973445 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -104.535289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.535289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.535289 (E_RNA) where: Base-Base interactions energy: -35.873 where: short stacking energy: -33.339 Base-Backbone interact. energy: -0.221 local terms energy: -68.441314 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -1.883 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: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -96.260907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.260907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.260907 (E_RNA) where: Base-Base interactions energy: -36.135 where: short stacking energy: -36.135 Base-Backbone interact. energy: 0.200 local terms energy: -60.326247 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -11.255 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: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -89.975095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.975095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.975095 (E_RNA) where: Base-Base interactions energy: -31.269 where: short stacking energy: -27.551 Base-Backbone interact. energy: 0.194 local terms energy: -58.900112 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: 1.525 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: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -100.254258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.254258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.254258 (E_RNA) where: Base-Base interactions energy: -45.099 where: short stacking energy: -29.582 Base-Backbone interact. energy: -0.289 local terms energy: -54.866265 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -6.806 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: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -268.257950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.257950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.257950 (E_RNA) where: Base-Base interactions energy: -174.367 where: short stacking energy: -81.985 Base-Backbone interact. energy: -1.022 local terms energy: -92.868997 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -21.661 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: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -253.128925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.128925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.128925 (E_RNA) where: Base-Base interactions energy: -168.863 where: short stacking energy: -71.082 Base-Backbone interact. energy: -0.002 local terms energy: -84.263975 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -227.534093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.534093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.534093 (E_RNA) where: Base-Base interactions energy: -146.745 where: short stacking energy: -64.280 Base-Backbone interact. energy: -2.411 local terms energy: -78.377481 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -232.187317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.187317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.187317 (E_RNA) where: Base-Base interactions energy: -141.315 where: short stacking energy: -62.629 Base-Backbone interact. energy: -1.433 local terms energy: -89.439110 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -127.632482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.632482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.632482 (E_RNA) where: Base-Base interactions energy: -61.037 where: short stacking energy: -47.116 Base-Backbone interact. energy: 1.003 local terms energy: -67.597592 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -115.746255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.746255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.746255 (E_RNA) where: Base-Base interactions energy: -47.858 where: short stacking energy: -42.859 Base-Backbone interact. energy: -0.828 local terms energy: -67.060566 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -107.311410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.311410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.311410 (E_RNA) where: Base-Base interactions energy: -37.225 where: short stacking energy: -29.843 Base-Backbone interact. energy: -0.105 local terms energy: -69.982182 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -8.118 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -97.039004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.039004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.039004 (E_RNA) where: Base-Base interactions energy: -47.614 where: short stacking energy: -23.463 Base-Backbone interact. energy: 0.121 local terms energy: -49.545246 where: bonds (distance) C4'-P energy: -9.439 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -7.897 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: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -91.771784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.771784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.771784 (E_RNA) where: Base-Base interactions energy: -23.972 where: short stacking energy: -25.172 Base-Backbone interact. energy: -0.015 local terms energy: -67.785470 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -8.312 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -85.454214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.454214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.454214 (E_RNA) where: Base-Base interactions energy: -37.029 where: short stacking energy: -28.134 Base-Backbone interact. energy: -0.103 local terms energy: -48.322506 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -8.467 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: 3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -270.637938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.637938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.637938 (E_RNA) where: Base-Base interactions energy: -178.248 where: short stacking energy: -79.018 Base-Backbone interact. energy: -0.781 local terms energy: -91.608737 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -22.407 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -254.761936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.761936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.761936 (E_RNA) where: Base-Base interactions energy: -166.876 where: short stacking energy: -72.482 Base-Backbone interact. energy: -0.658 local terms energy: -87.227750 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -194.788093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.788093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.788093 (E_RNA) where: Base-Base interactions energy: -124.008 where: short stacking energy: -60.469 Base-Backbone interact. energy: -0.094 local terms energy: -70.685516 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -7.468 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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -223.949292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.949292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.949292 (E_RNA) where: Base-Base interactions energy: -145.009 where: short stacking energy: -57.782 Base-Backbone interact. energy: 2.116 local terms energy: -81.055925 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -16.440 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -134.984909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.984909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.984909 (E_RNA) where: Base-Base interactions energy: -52.638 where: short stacking energy: -48.079 Base-Backbone interact. energy: -0.070 local terms energy: -82.277473 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -117.179040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.179040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.179040 (E_RNA) where: Base-Base interactions energy: -45.231 where: short stacking energy: -30.837 Base-Backbone interact. energy: -0.104 local terms energy: -71.844264 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -6.502 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: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -107.132280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.132280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.132280 (E_RNA) where: Base-Base interactions energy: -53.099 where: short stacking energy: -32.761 Base-Backbone interact. energy: -0.317 local terms energy: -53.716431 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -1.253 tors. eta vs tors. theta energy: -1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -90.607305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.607305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.607305 (E_RNA) where: Base-Base interactions energy: -27.020 where: short stacking energy: -18.994 Base-Backbone interact. energy: 0.182 local terms energy: -63.769681 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -10.701 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: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -113.256192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.256192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.256192 (E_RNA) where: Base-Base interactions energy: -50.856 where: short stacking energy: -48.835 Base-Backbone interact. energy: -0.148 local terms energy: -62.251819 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -8.449 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -84.275795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.275795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.275795 (E_RNA) where: Base-Base interactions energy: -29.449 where: short stacking energy: -28.439 Base-Backbone interact. energy: -0.164 local terms energy: -54.662408 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -254.041092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.041092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.041092 (E_RNA) where: Base-Base interactions energy: -168.560 where: short stacking energy: -76.264 Base-Backbone interact. energy: -0.010 local terms energy: -85.471056 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -22.655 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -264.487834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.487834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.487834 (E_RNA) where: Base-Base interactions energy: -170.619 where: short stacking energy: -67.518 Base-Backbone interact. energy: 0.437 local terms energy: -94.305216 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -26.181 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -217.045846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.045846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.045846 (E_RNA) where: Base-Base interactions energy: -136.832 where: short stacking energy: -61.942 Base-Backbone interact. energy: -0.937 local terms energy: -79.276613 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -16.496 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -193.469514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.469514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.469514 (E_RNA) where: Base-Base interactions energy: -125.624 where: short stacking energy: -59.803 Base-Backbone interact. energy: -0.645 local terms energy: -67.200402 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -111.975851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.975851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.975851 (E_RNA) where: Base-Base interactions energy: -49.360 where: short stacking energy: -37.564 Base-Backbone interact. energy: -0.375 local terms energy: -62.240042 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -6.377 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -106.646770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.646770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.646770 (E_RNA) where: Base-Base interactions energy: -38.451 where: short stacking energy: -37.174 Base-Backbone interact. energy: -0.131 local terms energy: -68.064681 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -8.618 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -100.105867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.105867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.105867 (E_RNA) where: Base-Base interactions energy: -36.123 where: short stacking energy: -34.039 Base-Backbone interact. energy: -0.227 local terms energy: -63.755679 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -115.631315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.631315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.631315 (E_RNA) where: Base-Base interactions energy: -62.879 where: short stacking energy: -29.985 Base-Backbone interact. energy: -1.214 local terms energy: -51.538577 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -4.994 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: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -89.417489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.417489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.417489 (E_RNA) where: Base-Base interactions energy: -35.844 where: short stacking energy: -28.036 Base-Backbone interact. energy: 1.289 local terms energy: -54.862691 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -92.714167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.714167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.714167 (E_RNA) where: Base-Base interactions energy: -36.815 where: short stacking energy: -34.962 Base-Backbone interact. energy: -0.308 local terms energy: -55.591270 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -6.288 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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -264.541075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.541075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.541075 (E_RNA) where: Base-Base interactions energy: -172.576 where: short stacking energy: -84.283 Base-Backbone interact. energy: -0.003 local terms energy: -91.962125 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -268.858820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.858820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.858820 (E_RNA) where: Base-Base interactions energy: -174.180 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.445 local terms energy: -94.234475 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -220.394713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.394713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.394713 (E_RNA) where: Base-Base interactions energy: -142.686 where: short stacking energy: -66.325 Base-Backbone interact. energy: -0.822 local terms energy: -76.886792 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -11.807 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -234.606000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.606000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.606000 (E_RNA) where: Base-Base interactions energy: -151.590 where: short stacking energy: -67.094 Base-Backbone interact. energy: -0.120 local terms energy: -82.896404 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -10.391 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: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -110.685194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.685194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.685194 (E_RNA) where: Base-Base interactions energy: -48.094 where: short stacking energy: -42.386 Base-Backbone interact. energy: 0.343 local terms energy: -62.933836 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -5.408 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: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -112.988424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.988424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.988424 (E_RNA) where: Base-Base interactions energy: -43.928 where: short stacking energy: -43.928 Base-Backbone interact. energy: -0.062 local terms energy: -68.998473 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -9.919 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: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -113.820283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.820283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.820283 (E_RNA) where: Base-Base interactions energy: -49.933 where: short stacking energy: -46.624 Base-Backbone interact. energy: 0.050 local terms energy: -63.936560 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -6.231 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: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -94.259173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.259173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.259173 (E_RNA) where: Base-Base interactions energy: -37.679 where: short stacking energy: -26.969 Base-Backbone interact. energy: -0.230 local terms energy: -56.350420 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: 6.599 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: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -93.245551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.245551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.245551 (E_RNA) where: Base-Base interactions energy: -37.624 where: short stacking energy: -34.283 Base-Backbone interact. energy: 0.149 local terms energy: -55.770156 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -88.948312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.948312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.948312 (E_RNA) where: Base-Base interactions energy: -34.570 where: short stacking energy: -22.920 Base-Backbone interact. energy: 1.774 local terms energy: -56.152458 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -276.530288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.530288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.530288 (E_RNA) where: Base-Base interactions energy: -184.623 where: short stacking energy: -81.106 Base-Backbone interact. energy: -0.680 local terms energy: -91.227713 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -21.888 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -242.896239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.896239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.896239 (E_RNA) where: Base-Base interactions energy: -157.828 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.133 local terms energy: -84.935699 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -262.112550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.112550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.112550 (E_RNA) where: Base-Base interactions energy: -172.354 where: short stacking energy: -86.286 Base-Backbone interact. energy: -0.001 local terms energy: -89.757256 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -206.815781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.815781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.815781 (E_RNA) where: Base-Base interactions energy: -129.623 where: short stacking energy: -62.490 Base-Backbone interact. energy: -1.030 local terms energy: -76.162810 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -13.588 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: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -137.836671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.836671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.836671 (E_RNA) where: Base-Base interactions energy: -61.259 where: short stacking energy: -48.789 Base-Backbone interact. energy: 0.029 local terms energy: -76.606419 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -13.960 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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -117.316885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.316885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.316885 (E_RNA) where: Base-Base interactions energy: -50.084 where: short stacking energy: -45.978 Base-Backbone interact. energy: -0.122 local terms energy: -67.110951 where: bonds (distance) C4'-P energy: -10.312 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -12.030 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: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -123.084929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.084929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.084929 (E_RNA) where: Base-Base interactions energy: -57.895 where: short stacking energy: -46.463 Base-Backbone interact. energy: 0.570 local terms energy: -65.759928 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -6.560 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: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -98.703285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.703285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.703285 (E_RNA) where: Base-Base interactions energy: -32.962 where: short stacking energy: -32.962 Base-Backbone interact. energy: -0.134 local terms energy: -65.606621 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -83.959088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.959088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.959088 (E_RNA) where: Base-Base interactions energy: -32.832 where: short stacking energy: -26.673 Base-Backbone interact. energy: -0.366 local terms energy: -50.761557 where: bonds (distance) C4'-P energy: -4.765 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -85.631480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.631480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.631480 (E_RNA) where: Base-Base interactions energy: -31.751 where: short stacking energy: -27.620 Base-Backbone interact. energy: -2.052 local terms energy: -51.827906 where: bonds (distance) C4'-P energy: -8.361 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -269.308425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.308425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.308425 (E_RNA) where: Base-Base interactions energy: -173.192 where: short stacking energy: -74.276 Base-Backbone interact. energy: 0.017 local terms energy: -96.134198 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -22.410 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: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -258.373739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.373739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.373739 (E_RNA) where: Base-Base interactions energy: -166.255 where: short stacking energy: -82.057 Base-Backbone interact. energy: -0.124 local terms energy: -91.994906 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -24.247 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: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -228.619791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.619791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.619791 (E_RNA) where: Base-Base interactions energy: -148.969 where: short stacking energy: -60.146 Base-Backbone interact. energy: -0.029 local terms energy: -79.622259 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -219.130726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.130726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.130726 (E_RNA) where: Base-Base interactions energy: -135.444 where: short stacking energy: -59.179 Base-Backbone interact. energy: -0.064 local terms energy: -83.622494 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -13.812 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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -114.688648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.688648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.688648 (E_RNA) where: Base-Base interactions energy: -53.056 where: short stacking energy: -46.327 Base-Backbone interact. energy: -0.147 local terms energy: -61.485668 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -132.997927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.997927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.997927 (E_RNA) where: Base-Base interactions energy: -64.694 where: short stacking energy: -45.297 Base-Backbone interact. energy: -1.966 local terms energy: -66.337909 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -7.647 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: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -110.099827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.099827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.099827 (E_RNA) where: Base-Base interactions energy: -37.920 where: short stacking energy: -34.017 Base-Backbone interact. energy: -0.347 local terms energy: -71.832627 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -11.060 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: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -92.635005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.635005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.635005 (E_RNA) where: Base-Base interactions energy: -27.568 where: short stacking energy: -24.950 Base-Backbone interact. energy: -0.438 local terms energy: -64.628803 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -94.614097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.614097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.614097 (E_RNA) where: Base-Base interactions energy: -37.368 where: short stacking energy: -23.008 Base-Backbone interact. energy: -0.220 local terms energy: -57.026616 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: 7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -77.469435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.469435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.469435 (E_RNA) where: Base-Base interactions energy: -27.959 where: short stacking energy: -22.058 Base-Backbone interact. energy: 1.283 local terms energy: -50.793347 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: 4.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -266.851663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.851663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.851663 (E_RNA) where: Base-Base interactions energy: -175.795 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.029 local terms energy: -91.027978 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -269.115536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.115536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.115536 (E_RNA) where: Base-Base interactions energy: -175.041 where: short stacking energy: -86.878 Base-Backbone interact. energy: 0.154 local terms energy: -94.228515 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -27.184 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: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -241.988998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.988998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.988998 (E_RNA) where: Base-Base interactions energy: -164.149 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.270 local terms energy: -77.570651 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -21.529 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: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -219.517697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.517697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.517697 (E_RNA) where: Base-Base interactions energy: -145.251 where: short stacking energy: -61.586 Base-Backbone interact. energy: 2.647 local terms energy: -76.913470 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -19.330 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: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -135.645942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.645942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.645942 (E_RNA) where: Base-Base interactions energy: -62.022 where: short stacking energy: -41.828 Base-Backbone interact. energy: -0.101 local terms energy: -73.522394 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -11.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -132.487036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.487036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.487036 (E_RNA) where: Base-Base interactions energy: -56.193 where: short stacking energy: -52.404 Base-Backbone interact. energy: -0.233 local terms energy: -76.060606 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -8.734 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -98.971101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.971101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.971101 (E_RNA) where: Base-Base interactions energy: -39.944 where: short stacking energy: -35.972 Base-Backbone interact. energy: 1.555 local terms energy: -60.582306 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: 1.625 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: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -89.979724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.979724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.979724 (E_RNA) where: Base-Base interactions energy: -34.845 where: short stacking energy: -26.774 Base-Backbone interact. energy: 0.164 local terms energy: -55.298367 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -2.048 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: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -90.621973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.621973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.621973 (E_RNA) where: Base-Base interactions energy: -28.438 where: short stacking energy: -26.396 Base-Backbone interact. energy: 1.538 local terms energy: -63.721272 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -9.886 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: 1.158 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: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -86.112842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.112842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.112842 (E_RNA) where: Base-Base interactions energy: -30.219 where: short stacking energy: -29.229 Base-Backbone interact. energy: -0.499 local terms energy: -55.395625 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -12.701 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: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -269.769090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.769090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.769090 (E_RNA) where: Base-Base interactions energy: -179.239 where: short stacking energy: -75.326 Base-Backbone interact. energy: -0.778 local terms energy: -89.751189 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -21.328 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: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -270.453749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.453749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.453749 (E_RNA) where: Base-Base interactions energy: -171.861 where: short stacking energy: -80.978 Base-Backbone interact. energy: -2.197 local terms energy: -96.396285 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -26.332 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: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -253.727419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.727419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.727419 (E_RNA) where: Base-Base interactions energy: -172.067 where: short stacking energy: -69.504 Base-Backbone interact. energy: -0.143 local terms energy: -81.517879 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -228.514664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.514664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.514664 (E_RNA) where: Base-Base interactions energy: -158.071 where: short stacking energy: -62.766 Base-Backbone interact. energy: 0.151 local terms energy: -70.594574 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -13.304 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: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -131.481455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.481455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.481455 (E_RNA) where: Base-Base interactions energy: -59.350 where: short stacking energy: -52.980 Base-Backbone interact. energy: -0.149 local terms energy: -71.982062 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -12.010 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: 165 Temperature: 1.150000 Total energy: -126.874437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.874437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.874437 (E_RNA) where: Base-Base interactions energy: -51.665 where: short stacking energy: -27.901 Base-Backbone interact. energy: -0.095 local terms energy: -75.113909 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -119.452271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.452271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.452271 (E_RNA) where: Base-Base interactions energy: -47.936 where: short stacking energy: -34.813 Base-Backbone interact. energy: -0.743 local terms energy: -70.773899 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -7.915 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: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -112.756635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.756635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.756635 (E_RNA) where: Base-Base interactions energy: -58.041 where: short stacking energy: -33.219 Base-Backbone interact. energy: -1.040 local terms energy: -53.675098 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -86.975031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.975031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.975031 (E_RNA) where: Base-Base interactions energy: -27.349 where: short stacking energy: -27.349 Base-Backbone interact. energy: -0.004 local terms energy: -59.622819 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -1.352 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: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -119.417575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.417575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.417575 (E_RNA) where: Base-Base interactions energy: -64.126 where: short stacking energy: -35.802 Base-Backbone interact. energy: 0.318 local terms energy: -55.609049 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: 2.513 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: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -266.676826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.676826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.676826 (E_RNA) where: Base-Base interactions energy: -172.373 where: short stacking energy: -72.907 Base-Backbone interact. energy: -0.069 local terms energy: -94.234766 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -264.348367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.348367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.348367 (E_RNA) where: Base-Base interactions energy: -169.417 where: short stacking energy: -81.429 Base-Backbone interact. energy: -0.635 local terms energy: -94.296898 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -233.331383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.331383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.331383 (E_RNA) where: Base-Base interactions energy: -157.767 where: short stacking energy: -72.692 Base-Backbone interact. energy: -0.741 local terms energy: -74.822816 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -14.226 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: 166 Temperature: 1.050000 Total energy: -245.825775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.825775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.825775 (E_RNA) where: Base-Base interactions energy: -158.649 where: short stacking energy: -74.037 Base-Backbone interact. energy: -0.193 local terms energy: -86.983609 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -19.823 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: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -158.174468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.174468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.174468 (E_RNA) where: Base-Base interactions energy: -82.615 where: short stacking energy: -48.164 Base-Backbone interact. energy: -0.033 local terms energy: -75.526994 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -7.239 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: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -122.187962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.187962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.187962 (E_RNA) where: Base-Base interactions energy: -48.456 where: short stacking energy: -37.023 Base-Backbone interact. energy: -0.141 local terms energy: -73.591053 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -12.934 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: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -115.794593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.794593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.794593 (E_RNA) where: Base-Base interactions energy: -53.604 where: short stacking energy: -35.437 Base-Backbone interact. energy: -0.073 local terms energy: -62.118054 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -10.246 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -12.157 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: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -90.068439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.068439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.068439 (E_RNA) where: Base-Base interactions energy: -28.885 where: short stacking energy: -28.655 Base-Backbone interact. energy: -0.264 local terms energy: -60.919292 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -7.980 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: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -131.591148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.591148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.591148 (E_RNA) where: Base-Base interactions energy: -67.539 where: short stacking energy: -33.276 Base-Backbone interact. energy: -0.178 local terms energy: -63.874173 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -2.520 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: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -80.777692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.777692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.777692 (E_RNA) where: Base-Base interactions energy: -26.223 where: short stacking energy: -20.129 Base-Backbone interact. energy: -0.498 local terms energy: -54.056733 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: 1.824 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: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -269.736932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.736932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.736932 (E_RNA) where: Base-Base interactions energy: -175.625 where: short stacking energy: -79.837 Base-Backbone interact. energy: -0.353 local terms energy: -93.759370 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -23.127 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: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -245.144597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.144597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.144597 (E_RNA) where: Base-Base interactions energy: -154.572 where: short stacking energy: -73.777 Base-Backbone interact. energy: -1.105 local terms energy: -89.468258 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -252.625432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.625432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.625432 (E_RNA) where: Base-Base interactions energy: -165.599 where: short stacking energy: -65.179 Base-Backbone interact. energy: 0.157 local terms energy: -87.183010 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -245.452364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.452364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.452364 (E_RNA) where: Base-Base interactions energy: -162.612 where: short stacking energy: -74.421 Base-Backbone interact. energy: -0.315 local terms energy: -82.525029 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -22.042 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: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -173.179570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.179570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.179570 (E_RNA) where: Base-Base interactions energy: -105.970 where: short stacking energy: -42.144 Base-Backbone interact. energy: -0.580 local terms energy: -66.629503 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -117.572539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.572539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.572539 (E_RNA) where: Base-Base interactions energy: -47.303 where: short stacking energy: -34.120 Base-Backbone interact. energy: -0.255 local terms energy: -70.013997 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -4.192 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: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -125.509273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.509273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.509273 (E_RNA) where: Base-Base interactions energy: -63.374 where: short stacking energy: -43.550 Base-Backbone interact. energy: -0.117 local terms energy: -62.018302 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -5.818 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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -144.834388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.834388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.834388 (E_RNA) where: Base-Base interactions energy: -81.131 where: short stacking energy: -38.531 Base-Backbone interact. energy: -1.218 local terms energy: -62.485576 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -99.442885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.442885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.442885 (E_RNA) where: Base-Base interactions energy: -39.320 where: short stacking energy: -28.181 Base-Backbone interact. energy: -0.270 local terms energy: -59.852848 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -5.516 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -86.193522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.193522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.193522 (E_RNA) where: Base-Base interactions energy: -28.041 where: short stacking energy: -21.576 Base-Backbone interact. energy: -0.343 local terms energy: -57.809332 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -248.366271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.366271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.366271 (E_RNA) where: Base-Base interactions energy: -161.775 where: short stacking energy: -75.206 Base-Backbone interact. energy: -0.805 local terms energy: -85.786657 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -17.637 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: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -261.582912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.582912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.582912 (E_RNA) where: Base-Base interactions energy: -182.835 where: short stacking energy: -63.312 Base-Backbone interact. energy: -0.577 local terms energy: -78.170368 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -21.525 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: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -247.102329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.102329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.102329 (E_RNA) where: Base-Base interactions energy: -166.216 where: short stacking energy: -74.394 Base-Backbone interact. energy: -0.086 local terms energy: -80.800189 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -7.844 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: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -240.654127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.654127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.654127 (E_RNA) where: Base-Base interactions energy: -157.158 where: short stacking energy: -69.684 Base-Backbone interact. energy: 0.147 local terms energy: -83.643917 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -17.763 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: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -147.175872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.175872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.175872 (E_RNA) where: Base-Base interactions energy: -87.876 where: short stacking energy: -48.171 Base-Backbone interact. energy: -0.361 local terms energy: -58.939485 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -4.891 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: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -112.503067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.503067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.503067 (E_RNA) where: Base-Base interactions energy: -45.699 where: short stacking energy: -41.425 Base-Backbone interact. energy: -0.399 local terms energy: -66.404275 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -131.111848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.111848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.111848 (E_RNA) where: Base-Base interactions energy: -70.250 where: short stacking energy: -28.657 Base-Backbone interact. energy: -2.130 local terms energy: -58.732153 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: 1.702 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: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -103.779320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.779320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.779320 (E_RNA) where: Base-Base interactions energy: -52.313 where: short stacking energy: -18.683 Base-Backbone interact. energy: 2.068 local terms energy: -53.533987 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -8.172 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: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -96.373744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.373744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.373744 (E_RNA) where: Base-Base interactions energy: -38.780 where: short stacking energy: -39.385 Base-Backbone interact. energy: -0.133 local terms energy: -57.460273 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -85.956086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.956086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.956086 (E_RNA) where: Base-Base interactions energy: -27.006 where: short stacking energy: -27.906 Base-Backbone interact. energy: 0.229 local terms energy: -59.179118 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -11.618 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: 169 Temperature: 0.900000 Total energy: -266.836484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.836484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.836484 (E_RNA) where: Base-Base interactions energy: -181.259 where: short stacking energy: -81.170 Base-Backbone interact. energy: -0.206 local terms energy: -85.372137 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -261.081496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.081496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.081496 (E_RNA) where: Base-Base interactions energy: -177.255 where: short stacking energy: -68.808 Base-Backbone interact. energy: 2.643 local terms energy: -86.470073 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -18.886 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -248.703217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.703217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.703217 (E_RNA) where: Base-Base interactions energy: -172.245 where: short stacking energy: -68.491 Base-Backbone interact. energy: -1.162 local terms energy: -75.296156 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -17.561 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: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -237.913972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.913972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.913972 (E_RNA) where: Base-Base interactions energy: -156.086 where: short stacking energy: -80.301 Base-Backbone interact. energy: -0.007 local terms energy: -81.820289 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -145.560976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.560976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.560976 (E_RNA) where: Base-Base interactions energy: -77.248 where: short stacking energy: -43.203 Base-Backbone interact. energy: -1.038 local terms energy: -67.274951 where: bonds (distance) C4'-P energy: -10.954 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -0.551 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: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -146.608992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.608992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.608992 (E_RNA) where: Base-Base interactions energy: -72.232 where: short stacking energy: -39.670 Base-Backbone interact. energy: -0.050 local terms energy: -74.326504 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -7.291 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: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -105.367759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.367759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.367759 (E_RNA) where: Base-Base interactions energy: -49.462 where: short stacking energy: -30.982 Base-Backbone interact. energy: -0.262 local terms energy: -55.643203 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -112.859698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.859698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.859698 (E_RNA) where: Base-Base interactions energy: -58.737 where: short stacking energy: -28.128 Base-Backbone interact. energy: -0.518 local terms energy: -53.603962 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -4.746 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: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -101.812756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.812756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.812756 (E_RNA) where: Base-Base interactions energy: -42.283 where: short stacking energy: -36.794 Base-Backbone interact. energy: 0.564 local terms energy: -60.094405 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -10.368 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: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -85.456492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.456492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.456492 (E_RNA) where: Base-Base interactions energy: -25.455 where: short stacking energy: -17.099 Base-Backbone interact. energy: -0.626 local terms energy: -59.375760 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -9.156 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -265.360760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.360760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.360760 (E_RNA) where: Base-Base interactions energy: -175.350 where: short stacking energy: -81.248 Base-Backbone interact. energy: -1.095 local terms energy: -88.915827 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -12.701 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: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -253.894737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.894737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.894737 (E_RNA) where: Base-Base interactions energy: -167.842 where: short stacking energy: -70.684 Base-Backbone interact. energy: -0.456 local terms energy: -85.596933 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -14.316 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: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -248.819850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.819850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.819850 (E_RNA) where: Base-Base interactions energy: -159.804 where: short stacking energy: -70.946 Base-Backbone interact. energy: -0.085 local terms energy: -88.930132 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -221.663543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.663543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.663543 (E_RNA) where: Base-Base interactions energy: -135.191 where: short stacking energy: -65.458 Base-Backbone interact. energy: -0.628 local terms energy: -85.844719 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -17.177 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: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -153.559719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.559719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.559719 (E_RNA) where: Base-Base interactions energy: -93.744 where: short stacking energy: -47.943 Base-Backbone interact. energy: -0.260 local terms energy: -59.555000 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -6.707 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: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -147.648264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.648264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.648264 (E_RNA) where: Base-Base interactions energy: -85.370 where: short stacking energy: -30.824 Base-Backbone interact. energy: -0.519 local terms energy: -61.759265 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -2.336 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -131.932292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.932292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.932292 (E_RNA) where: Base-Base interactions energy: -71.159 where: short stacking energy: -41.434 Base-Backbone interact. energy: -1.009 local terms energy: -59.764762 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -6.437 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: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -97.750153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.750153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.750153 (E_RNA) where: Base-Base interactions energy: -32.434 where: short stacking energy: -27.808 Base-Backbone interact. energy: -1.005 local terms energy: -64.311849 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -2.525 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: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -93.375107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.375107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.375107 (E_RNA) where: Base-Base interactions energy: -31.911 where: short stacking energy: -27.590 Base-Backbone interact. energy: -0.611 local terms energy: -60.853853 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -10.839 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -1.584 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: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -91.025582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.025582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.025582 (E_RNA) where: Base-Base interactions energy: -25.272 where: short stacking energy: -25.272 Base-Backbone interact. energy: -0.164 local terms energy: -65.589249 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -15.553 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: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -270.391433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.391433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.391433 (E_RNA) where: Base-Base interactions energy: -175.071 where: short stacking energy: -80.213 Base-Backbone interact. energy: -0.148 local terms energy: -95.172572 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -22.241 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: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -258.794423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.794423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.794423 (E_RNA) where: Base-Base interactions energy: -170.202 where: short stacking energy: -71.257 Base-Backbone interact. energy: 0.314 local terms energy: -88.906069 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -20.675 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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -252.360158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.360158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.360158 (E_RNA) where: Base-Base interactions energy: -162.382 where: short stacking energy: -85.855 Base-Backbone interact. energy: -0.004 local terms energy: -89.974108 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -200.230433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.230433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.230433 (E_RNA) where: Base-Base interactions energy: -125.352 where: short stacking energy: -60.938 Base-Backbone interact. energy: -0.331 local terms energy: -74.546702 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -13.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -172.048038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.048038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.048038 (E_RNA) where: Base-Base interactions energy: -90.833 where: short stacking energy: -56.517 Base-Backbone interact. energy: -0.115 local terms energy: -81.099144 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -14.450 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: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -135.341785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.341785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.341785 (E_RNA) where: Base-Base interactions energy: -76.398 where: short stacking energy: -27.799 Base-Backbone interact. energy: -0.170 local terms energy: -58.774439 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -1.028 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -109.793652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.793652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.793652 (E_RNA) where: Base-Base interactions energy: -49.529 where: short stacking energy: -38.417 Base-Backbone interact. energy: -0.281 local terms energy: -59.983741 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -2.776 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: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -94.587499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.587499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.587499 (E_RNA) where: Base-Base interactions energy: -43.888 where: short stacking energy: -30.301 Base-Backbone interact. energy: -0.270 local terms energy: -50.429460 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -8.966 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: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -103.069084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.069084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.069084 (E_RNA) where: Base-Base interactions energy: -53.000 where: short stacking energy: -24.800 Base-Backbone interact. energy: -0.104 local terms energy: -49.965251 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -7.447 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -2.566 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: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -83.976848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.976848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.976848 (E_RNA) where: Base-Base interactions energy: -17.202 where: short stacking energy: -12.300 Base-Backbone interact. energy: -0.069 local terms energy: -66.706571 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -1.714 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: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -255.878039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.878039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.878039 (E_RNA) where: Base-Base interactions energy: -164.483 where: short stacking energy: -69.077 Base-Backbone interact. energy: -0.876 local terms energy: -90.519708 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -270.378755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.378755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.378755 (E_RNA) where: Base-Base interactions energy: -181.921 where: short stacking energy: -77.123 Base-Backbone interact. energy: -0.103 local terms energy: -88.355456 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -23.412 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: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -239.040503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.040503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.040503 (E_RNA) where: Base-Base interactions energy: -151.031 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.005 local terms energy: -88.005008 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -26.356 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: 172 Temperature: 1.050000 Total energy: -216.419502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.419502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.419502 (E_RNA) where: Base-Base interactions energy: -137.729 where: short stacking energy: -77.359 Base-Backbone interact. energy: -0.100 local terms energy: -78.590293 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -20.297 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -157.697412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.697412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.697412 (E_RNA) where: Base-Base interactions energy: -86.652 where: short stacking energy: -40.168 Base-Backbone interact. energy: -0.617 local terms energy: -70.428453 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -14.107 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: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -167.310304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.310304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.310304 (E_RNA) where: Base-Base interactions energy: -91.169 where: short stacking energy: -46.345 Base-Backbone interact. energy: -1.195 local terms energy: -74.946948 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -12.477 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: 172 Temperature: 1.200000 Total energy: -91.551484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.551484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.551484 (E_RNA) where: Base-Base interactions energy: -26.288 where: short stacking energy: -25.971 Base-Backbone interact. energy: 0.752 local terms energy: -66.016051 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -111.994346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.994346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.994346 (E_RNA) where: Base-Base interactions energy: -50.856 where: short stacking energy: -35.913 Base-Backbone interact. energy: -0.029 local terms energy: -61.109396 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -6.828 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -101.421845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.421845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.421845 (E_RNA) where: Base-Base interactions energy: -38.690 where: short stacking energy: -25.330 Base-Backbone interact. energy: -0.063 local terms energy: -62.669639 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -1.655 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: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -91.529614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.529614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.529614 (E_RNA) where: Base-Base interactions energy: -47.188 where: short stacking energy: -35.037 Base-Backbone interact. energy: 0.920 local terms energy: -45.261415 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -3.322 tors. eta vs tors. theta energy: -3.204 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: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -256.579368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.579368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.579368 (E_RNA) where: Base-Base interactions energy: -171.386 where: short stacking energy: -74.179 Base-Backbone interact. energy: -0.299 local terms energy: -84.894676 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -16.262 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: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -280.089705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.089705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.089705 (E_RNA) where: Base-Base interactions energy: -185.931 where: short stacking energy: -85.754 Base-Backbone interact. energy: 1.155 local terms energy: -95.314331 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -250.502074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.502074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.502074 (E_RNA) where: Base-Base interactions energy: -163.642 where: short stacking energy: -71.444 Base-Backbone interact. energy: -0.372 local terms energy: -86.487329 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -16.325 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: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -229.705194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.705194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.705194 (E_RNA) where: Base-Base interactions energy: -146.634 where: short stacking energy: -60.767 Base-Backbone interact. energy: -0.025 local terms energy: -83.046738 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -117.944758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.944758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.944758 (E_RNA) where: Base-Base interactions energy: -58.559 where: short stacking energy: -29.698 Base-Backbone interact. energy: 0.246 local terms energy: -59.631843 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -2.973 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: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -157.483540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.483540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.483540 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -37.976 Base-Backbone interact. energy: 0.093 local terms energy: -66.699339 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -7.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -102.251385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.251385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.251385 (E_RNA) where: Base-Base interactions energy: -36.433 where: short stacking energy: -33.764 Base-Backbone interact. energy: -0.263 local terms energy: -65.555448 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -1.769 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: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -117.045038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.045038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.045038 (E_RNA) where: Base-Base interactions energy: -53.742 where: short stacking energy: -28.373 Base-Backbone interact. energy: -0.567 local terms energy: -62.735849 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -98.799853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.799853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.799853 (E_RNA) where: Base-Base interactions energy: -36.895 where: short stacking energy: -35.728 Base-Backbone interact. energy: -0.081 local terms energy: -61.824261 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -5.503 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: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -80.117888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.117888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.117888 (E_RNA) where: Base-Base interactions energy: -40.998 where: short stacking energy: -33.627 Base-Backbone interact. energy: -0.213 local terms energy: -38.907309 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -2.461 tors. eta vs tors. theta energy: 0.950 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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -272.405147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.405147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.405147 (E_RNA) where: Base-Base interactions energy: -182.164 where: short stacking energy: -87.350 Base-Backbone interact. energy: -0.500 local terms energy: -89.740242 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -22.617 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: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -242.557894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.557894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.557894 (E_RNA) where: Base-Base interactions energy: -160.001 where: short stacking energy: -66.416 Base-Backbone interact. energy: 0.423 local terms energy: -82.980491 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -15.319 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: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -249.311609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.311609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.311609 (E_RNA) where: Base-Base interactions energy: -170.362 where: short stacking energy: -78.235 Base-Backbone interact. energy: -0.110 local terms energy: -78.840092 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -22.252 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: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -232.719585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.719585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.719585 (E_RNA) where: Base-Base interactions energy: -162.818 where: short stacking energy: -71.307 Base-Backbone interact. energy: -0.036 local terms energy: -69.865420 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -169.856444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.856444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.856444 (E_RNA) where: Base-Base interactions energy: -96.702 where: short stacking energy: -51.146 Base-Backbone interact. energy: -1.447 local terms energy: -71.706960 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -8.648 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -129.009757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.009757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.009757 (E_RNA) where: Base-Base interactions energy: -59.909 where: short stacking energy: -57.244 Base-Backbone interact. energy: -0.289 local terms energy: -68.812161 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -99.422595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.422595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.422595 (E_RNA) where: Base-Base interactions energy: -41.819 where: short stacking energy: -31.828 Base-Backbone interact. energy: 0.773 local terms energy: -58.376338 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -10.139 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -99.599350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.599350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.599350 (E_RNA) where: Base-Base interactions energy: -38.186 where: short stacking energy: -26.604 Base-Backbone interact. energy: -0.125 local terms energy: -61.288542 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -0.864 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: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -91.433561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.433561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.433561 (E_RNA) where: Base-Base interactions energy: -37.512 where: short stacking energy: -31.106 Base-Backbone interact. energy: 0.765 local terms energy: -54.687066 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -87.685677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.685677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.685677 (E_RNA) where: Base-Base interactions energy: -31.194 where: short stacking energy: -30.102 Base-Backbone interact. energy: -0.264 local terms energy: -56.228173 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -5.039 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: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -274.770274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.770274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.770274 (E_RNA) where: Base-Base interactions energy: -179.009 where: short stacking energy: -79.971 Base-Backbone interact. energy: -0.644 local terms energy: -95.117063 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -23.393 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -255.019175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.019175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.019175 (E_RNA) where: Base-Base interactions energy: -171.218 where: short stacking energy: -76.510 Base-Backbone interact. energy: -1.875 local terms energy: -81.926603 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -16.591 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: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -241.838876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.838876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.838876 (E_RNA) where: Base-Base interactions energy: -155.758 where: short stacking energy: -70.002 Base-Backbone interact. energy: -0.236 local terms energy: -85.844737 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -18.461 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -167.728702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.728702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.728702 (E_RNA) where: Base-Base interactions energy: -92.037 where: short stacking energy: -58.148 Base-Backbone interact. energy: -1.078 local terms energy: -74.613957 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -10.276 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: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -209.715775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.715775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.715775 (E_RNA) where: Base-Base interactions energy: -127.394 where: short stacking energy: -74.351 Base-Backbone interact. energy: -0.108 local terms energy: -82.214416 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -106.982907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.982907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.982907 (E_RNA) where: Base-Base interactions energy: -41.408 where: short stacking energy: -40.417 Base-Backbone interact. energy: 0.620 local terms energy: -66.194969 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -8.501 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: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -122.037514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.037514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.037514 (E_RNA) where: Base-Base interactions energy: -54.229 where: short stacking energy: -50.301 Base-Backbone interact. energy: -0.009 local terms energy: -67.799487 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -99.875493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.875493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.875493 (E_RNA) where: Base-Base interactions energy: -41.581 where: short stacking energy: -37.417 Base-Backbone interact. energy: -0.030 local terms energy: -58.264274 where: bonds (distance) C4'-P energy: -7.776 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -6.578 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -97.114646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.114646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.114646 (E_RNA) where: Base-Base interactions energy: -32.380 where: short stacking energy: -32.380 Base-Backbone interact. energy: -0.449 local terms energy: -64.285013 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -92.837071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.837071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.837071 (E_RNA) where: Base-Base interactions energy: -24.403 where: short stacking energy: -18.731 Base-Backbone interact. energy: -0.514 local terms energy: -67.919509 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -9.872 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -6.803 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: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -263.140774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.140774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.140774 (E_RNA) where: Base-Base interactions energy: -179.067 where: short stacking energy: -65.711 Base-Backbone interact. energy: -0.195 local terms energy: -83.878717 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -20.328 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: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -262.027396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.027396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.027396 (E_RNA) where: Base-Base interactions energy: -173.050 where: short stacking energy: -80.885 Base-Backbone interact. energy: 1.202 local terms energy: -90.179617 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -26.217 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: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -235.477489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.477489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.477489 (E_RNA) where: Base-Base interactions energy: -155.065 where: short stacking energy: -77.208 Base-Backbone interact. energy: -0.232 local terms energy: -80.180049 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -21.075 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: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -182.692838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.692838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692838 (E_RNA) where: Base-Base interactions energy: -106.571 where: short stacking energy: -50.719 Base-Backbone interact. energy: 0.778 local terms energy: -76.900126 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -215.881499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.881499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.881499 (E_RNA) where: Base-Base interactions energy: -130.592 where: short stacking energy: -70.066 Base-Backbone interact. energy: -0.018 local terms energy: -85.271293 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -108.117442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.117442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.117442 (E_RNA) where: Base-Base interactions energy: -50.595 where: short stacking energy: -44.413 Base-Backbone interact. energy: -0.212 local terms energy: -57.310317 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -6.207 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: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -111.703707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.703707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.703707 (E_RNA) where: Base-Base interactions energy: -43.603 where: short stacking energy: -43.603 Base-Backbone interact. energy: -2.400 local terms energy: -65.700501 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -8.576 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: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -91.703813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.703813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.703813 (E_RNA) where: Base-Base interactions energy: -34.971 where: short stacking energy: -32.149 Base-Backbone interact. energy: -0.280 local terms energy: -56.452723 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -10.483 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -1.578 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: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -94.791225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.791225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.791225 (E_RNA) where: Base-Base interactions energy: -31.158 where: short stacking energy: -28.417 Base-Backbone interact. energy: -0.013 local terms energy: -63.619847 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -2.002 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: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -95.797213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.797213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.797213 (E_RNA) where: Base-Base interactions energy: -27.729 where: short stacking energy: -27.263 Base-Backbone interact. energy: -0.130 local terms energy: -67.937880 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -272.647398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.647398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.647398 (E_RNA) where: Base-Base interactions energy: -184.323 where: short stacking energy: -74.455 Base-Backbone interact. energy: -1.331 local terms energy: -86.993583 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -260.863430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.863430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.863430 (E_RNA) where: Base-Base interactions energy: -177.467 where: short stacking energy: -78.659 Base-Backbone interact. energy: -0.168 local terms energy: -83.227585 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -20.528 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: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -245.009590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.009590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.009590 (E_RNA) where: Base-Base interactions energy: -162.299 where: short stacking energy: -75.520 Base-Backbone interact. energy: -0.151 local terms energy: -82.559756 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -16.827 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: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -179.556932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.556932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.556932 (E_RNA) where: Base-Base interactions energy: -112.541 where: short stacking energy: -58.164 Base-Backbone interact. energy: -0.020 local terms energy: -66.995520 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -191.465693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.465693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.465693 (E_RNA) where: Base-Base interactions energy: -120.210 where: short stacking energy: -56.293 Base-Backbone interact. energy: -1.734 local terms energy: -69.521362 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -10.968 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: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -105.334496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.334496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.334496 (E_RNA) where: Base-Base interactions energy: -41.802 where: short stacking energy: -35.614 Base-Backbone interact. energy: -0.220 local terms energy: -63.312367 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -1.518 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -94.941949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.941949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.941949 (E_RNA) where: Base-Base interactions energy: -35.656 where: short stacking energy: -35.311 Base-Backbone interact. energy: -0.270 local terms energy: -59.015352 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -2.391 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: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -96.122582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.122582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.122582 (E_RNA) where: Base-Base interactions energy: -46.679 where: short stacking energy: -27.382 Base-Backbone interact. energy: -0.377 local terms energy: -49.066198 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: 0.934 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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -96.866905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.866905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.866905 (E_RNA) where: Base-Base interactions energy: -43.075 where: short stacking energy: -39.066 Base-Backbone interact. energy: -0.099 local terms energy: -53.693203 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -3.078 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -87.897494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.897494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.897494 (E_RNA) where: Base-Base interactions energy: -32.068 where: short stacking energy: -20.681 Base-Backbone interact. energy: -0.171 local terms energy: -55.659166 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -5.691 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: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -270.284656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.284656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.284656 (E_RNA) where: Base-Base interactions energy: -181.337 where: short stacking energy: -79.267 Base-Backbone interact. energy: 0.562 local terms energy: -89.509855 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -22.700 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: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -261.325935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.325935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.325935 (E_RNA) where: Base-Base interactions energy: -171.468 where: short stacking energy: -74.874 Base-Backbone interact. energy: -0.001 local terms energy: -89.856782 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -233.017853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.017853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.017853 (E_RNA) where: Base-Base interactions energy: -162.039 where: short stacking energy: -63.778 Base-Backbone interact. energy: -1.212 local terms energy: -69.766812 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -17.517 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: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -165.939727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.939727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.939727 (E_RNA) where: Base-Base interactions energy: -93.227 where: short stacking energy: -49.110 Base-Backbone interact. energy: -0.226 local terms energy: -72.486929 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -9.600 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: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -206.704939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.704939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.704939 (E_RNA) where: Base-Base interactions energy: -125.759 where: short stacking energy: -63.773 Base-Backbone interact. energy: -0.155 local terms energy: -80.790768 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -116.074536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.074536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.074536 (E_RNA) where: Base-Base interactions energy: -47.381 where: short stacking energy: -37.653 Base-Backbone interact. energy: -0.203 local terms energy: -68.490552 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -10.741 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -6.930 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: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -104.941929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.941929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.941929 (E_RNA) where: Base-Base interactions energy: -37.360 where: short stacking energy: -33.090 Base-Backbone interact. energy: -0.019 local terms energy: -67.563604 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -103.131762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.131762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.131762 (E_RNA) where: Base-Base interactions energy: -29.463 where: short stacking energy: -9.216 Base-Backbone interact. energy: -0.195 local terms energy: -73.472994 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -2.825 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: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -89.177307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.177307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.177307 (E_RNA) where: Base-Base interactions energy: -31.303 where: short stacking energy: -20.333 Base-Backbone interact. energy: -0.336 local terms energy: -57.538537 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -9.441 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -92.688819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.688819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.688819 (E_RNA) where: Base-Base interactions energy: -31.354 where: short stacking energy: -28.046 Base-Backbone interact. energy: 0.122 local terms energy: -61.456877 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -273.029969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.029969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.029969 (E_RNA) where: Base-Base interactions energy: -185.154 where: short stacking energy: -77.658 Base-Backbone interact. energy: 1.226 local terms energy: -89.101220 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -259.948247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.948247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.948247 (E_RNA) where: Base-Base interactions energy: -166.129 where: short stacking energy: -70.367 Base-Backbone interact. energy: -0.114 local terms energy: -93.705122 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -219.539443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.539443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.539443 (E_RNA) where: Base-Base interactions energy: -145.001 where: short stacking energy: -62.851 Base-Backbone interact. energy: -1.999 local terms energy: -72.539620 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -16.713 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: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -223.537441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.537441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.537441 (E_RNA) where: Base-Base interactions energy: -140.714 where: short stacking energy: -77.133 Base-Backbone interact. energy: -0.132 local terms energy: -82.691273 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -21.982 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -146.558404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.558404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.558404 (E_RNA) where: Base-Base interactions energy: -80.262 where: short stacking energy: -44.073 Base-Backbone interact. energy: -0.106 local terms energy: -66.190744 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -8.829 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -112.219193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.219193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.219193 (E_RNA) where: Base-Base interactions energy: -43.618 where: short stacking energy: -32.431 Base-Backbone interact. energy: -0.115 local terms energy: -68.485752 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -114.026498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.026498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.026498 (E_RNA) where: Base-Base interactions energy: -44.481 where: short stacking energy: -44.481 Base-Backbone interact. energy: -0.058 local terms energy: -69.487879 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -7.873 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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -98.681425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.681425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.681425 (E_RNA) where: Base-Base interactions energy: -30.229 where: short stacking energy: -30.229 Base-Backbone interact. energy: -0.123 local terms energy: -68.328922 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -8.174 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: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -100.634783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.634783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.634783 (E_RNA) where: Base-Base interactions energy: -39.349 where: short stacking energy: -22.988 Base-Backbone interact. energy: -0.440 local terms energy: -60.846293 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: 4.629 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: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -93.929583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.929583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.929583 (E_RNA) where: Base-Base interactions energy: -47.543 where: short stacking energy: -22.027 Base-Backbone interact. energy: -0.210 local terms energy: -46.176369 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -274.001843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.001843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.001843 (E_RNA) where: Base-Base interactions energy: -180.303 where: short stacking energy: -77.145 Base-Backbone interact. energy: -0.316 local terms energy: -93.383634 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -262.199285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.199285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.199285 (E_RNA) where: Base-Base interactions energy: -175.670 where: short stacking energy: -76.066 Base-Backbone interact. energy: -1.171 local terms energy: -85.358681 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -10.809 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: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -240.124707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.124707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.124707 (E_RNA) where: Base-Base interactions energy: -156.177 where: short stacking energy: -77.408 Base-Backbone interact. energy: -0.632 local terms energy: -83.316296 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -21.543 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: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -243.708685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.708685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.708685 (E_RNA) where: Base-Base interactions energy: -160.941 where: short stacking energy: -71.197 Base-Backbone interact. energy: -0.232 local terms energy: -82.535962 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -16.629 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: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -160.084071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.084071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.084071 (E_RNA) where: Base-Base interactions energy: -86.947 where: short stacking energy: -49.393 Base-Backbone interact. energy: -0.004 local terms energy: -73.133553 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -12.854 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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -109.086073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.086073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.086073 (E_RNA) where: Base-Base interactions energy: -53.536 where: short stacking energy: -49.023 Base-Backbone interact. energy: -0.087 local terms energy: -55.463081 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -10.790 flat angles P-C4'-P energy: -10.212 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -93.032066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.032066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.032066 (E_RNA) where: Base-Base interactions energy: -33.738 where: short stacking energy: -27.066 Base-Backbone interact. energy: -1.098 local terms energy: -58.195485 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -10.721 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -94.246205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.246205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.246205 (E_RNA) where: Base-Base interactions energy: -35.634 where: short stacking energy: -30.984 Base-Backbone interact. energy: -0.505 local terms energy: -58.106885 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -85.952399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.952399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.952399 (E_RNA) where: Base-Base interactions energy: -33.450 where: short stacking energy: -29.120 Base-Backbone interact. energy: -0.171 local terms energy: -52.331085 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: 2.738 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: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -98.522558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.522558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.522558 (E_RNA) where: Base-Base interactions energy: -34.318 where: short stacking energy: -33.132 Base-Backbone interact. energy: -0.485 local terms energy: -63.719359 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -9.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -276.976498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.976498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.976498 (E_RNA) where: Base-Base interactions energy: -182.183 where: short stacking energy: -81.024 Base-Backbone interact. energy: -0.721 local terms energy: -94.071968 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -25.758 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: 181 Temperature: 0.950000 Total energy: -259.772506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.772506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.772506 (E_RNA) where: Base-Base interactions energy: -170.787 where: short stacking energy: -81.749 Base-Backbone interact. energy: -0.155 local terms energy: -88.830250 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -21.327 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: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -238.909458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.909458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.909458 (E_RNA) where: Base-Base interactions energy: -152.533 where: short stacking energy: -69.276 Base-Backbone interact. energy: -0.497 local terms energy: -85.878683 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -230.970951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.970951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.970951 (E_RNA) where: Base-Base interactions energy: -154.399 where: short stacking energy: -70.949 Base-Backbone interact. energy: -0.035 local terms energy: -76.536558 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -16.654 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: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -160.420772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.420772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.420772 (E_RNA) where: Base-Base interactions energy: -79.166 where: short stacking energy: -51.387 Base-Backbone interact. energy: -0.138 local terms energy: -81.117094 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -10.305 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: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -103.001809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.001809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.001809 (E_RNA) where: Base-Base interactions energy: -46.030 where: short stacking energy: -27.784 Base-Backbone interact. energy: -0.878 local terms energy: -56.093956 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -3.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -109.721270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.721270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.721270 (E_RNA) where: Base-Base interactions energy: -50.038 where: short stacking energy: -34.059 Base-Backbone interact. energy: -0.183 local terms energy: -59.499917 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -95.293233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.293233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.293233 (E_RNA) where: Base-Base interactions energy: -38.147 where: short stacking energy: -27.512 Base-Backbone interact. energy: 1.615 local terms energy: -58.760751 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: 0.718 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: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -102.025156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.025156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.025156 (E_RNA) where: Base-Base interactions energy: -49.802 where: short stacking energy: -36.985 Base-Backbone interact. energy: -0.488 local terms energy: -51.735176 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -0.010 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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -96.990234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.990234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.990234 (E_RNA) where: Base-Base interactions energy: -37.301 where: short stacking energy: -29.912 Base-Backbone interact. energy: 0.916 local terms energy: -60.605063 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -5.812 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: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -268.092796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.092796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.092796 (E_RNA) where: Base-Base interactions energy: -180.432 where: short stacking energy: -88.113 Base-Backbone interact. energy: -0.011 local terms energy: -87.650108 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -266.610326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.610326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.610326 (E_RNA) where: Base-Base interactions energy: -172.356 where: short stacking energy: -70.131 Base-Backbone interact. energy: 1.831 local terms energy: -96.086051 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -222.929751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.929751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.929751 (E_RNA) where: Base-Base interactions energy: -144.208 where: short stacking energy: -69.182 Base-Backbone interact. energy: -0.188 local terms energy: -78.533724 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -222.860573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.860573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.860573 (E_RNA) where: Base-Base interactions energy: -127.941 where: short stacking energy: -74.818 Base-Backbone interact. energy: -0.527 local terms energy: -94.391809 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -23.462 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: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -122.629287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.629287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.629287 (E_RNA) where: Base-Base interactions energy: -55.370 where: short stacking energy: -54.459 Base-Backbone interact. energy: -0.022 local terms energy: -67.237774 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -9.796 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: 182 Temperature: 1.150000 Total energy: -149.304891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.304891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.304891 (E_RNA) where: Base-Base interactions energy: -72.489 where: short stacking energy: -37.646 Base-Backbone interact. energy: -1.619 local terms energy: -75.195966 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -2.612 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -102.701276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.701276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.701276 (E_RNA) where: Base-Base interactions energy: -32.322 where: short stacking energy: -30.268 Base-Backbone interact. energy: 0.906 local terms energy: -71.284689 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -4.445 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: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -101.476055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.476055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.476055 (E_RNA) where: Base-Base interactions energy: -31.021 where: short stacking energy: -19.523 Base-Backbone interact. energy: -0.321 local terms energy: -70.133850 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -101.343103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.343103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.343103 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -38.381 Base-Backbone interact. energy: -0.222 local terms energy: -55.787282 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -2.908 tors. eta vs tors. theta energy: -1.667 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: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -84.639819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.639819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.639819 (E_RNA) where: Base-Base interactions energy: -28.773 where: short stacking energy: -24.774 Base-Backbone interact. energy: -0.159 local terms energy: -55.707524 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: 0.023 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: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -264.726001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.726001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.726001 (E_RNA) where: Base-Base interactions energy: -177.521 where: short stacking energy: -76.575 Base-Backbone interact. energy: -0.003 local terms energy: -87.202209 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -271.981672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.981672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.981672 (E_RNA) where: Base-Base interactions energy: -178.452 where: short stacking energy: -73.013 Base-Backbone interact. energy: -0.400 local terms energy: -93.129266 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -20.780 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: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -251.418133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.418133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.418133 (E_RNA) where: Base-Base interactions energy: -166.596 where: short stacking energy: -69.116 Base-Backbone interact. energy: -0.010 local terms energy: -84.812848 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -18.267 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: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -196.067744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.067744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.067744 (E_RNA) where: Base-Base interactions energy: -115.918 where: short stacking energy: -54.661 Base-Backbone interact. energy: -1.446 local terms energy: -78.702933 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -12.518 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: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -118.103676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.103676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.103676 (E_RNA) where: Base-Base interactions energy: -42.988 where: short stacking energy: -39.240 Base-Backbone interact. energy: -0.106 local terms energy: -75.009771 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -7.270 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: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -106.926914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.926914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.926914 (E_RNA) where: Base-Base interactions energy: -34.210 where: short stacking energy: -28.231 Base-Backbone interact. energy: -0.108 local terms energy: -72.609467 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -101.811262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.811262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.811262 (E_RNA) where: Base-Base interactions energy: -31.901 where: short stacking energy: -27.568 Base-Backbone interact. energy: -0.059 local terms energy: -69.851207 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -6.903 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: 183 Temperature: 1.250000 Total energy: -88.509938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.509938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.509938 (E_RNA) where: Base-Base interactions energy: -39.595 where: short stacking energy: -30.698 Base-Backbone interact. energy: -0.088 local terms energy: -48.826500 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: 3.244 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: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -87.479202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.479202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.479202 (E_RNA) where: Base-Base interactions energy: -29.520 where: short stacking energy: -23.778 Base-Backbone interact. energy: -0.265 local terms energy: -57.694718 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -84.228083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.228083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.228083 (E_RNA) where: Base-Base interactions energy: -27.283 where: short stacking energy: -19.547 Base-Backbone interact. energy: -0.374 local terms energy: -56.570726 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -274.013848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.013848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.013848 (E_RNA) where: Base-Base interactions energy: -179.296 where: short stacking energy: -78.139 Base-Backbone interact. energy: -1.131 local terms energy: -93.587161 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -252.479286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.479286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.479286 (E_RNA) where: Base-Base interactions energy: -161.894 where: short stacking energy: -72.550 Base-Backbone interact. energy: -0.003 local terms energy: -90.582022 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -22.919 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: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -205.957073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.957073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.957073 (E_RNA) where: Base-Base interactions energy: -121.348 where: short stacking energy: -66.771 Base-Backbone interact. energy: -0.070 local terms energy: -84.539142 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -18.849 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: 184 Temperature: 1.050000 Total energy: -228.780768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.780768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.780768 (E_RNA) where: Base-Base interactions energy: -139.282 where: short stacking energy: -64.181 Base-Backbone interact. energy: -0.252 local terms energy: -89.246726 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -123.515690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.515690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.515690 (E_RNA) where: Base-Base interactions energy: -71.136 where: short stacking energy: -49.757 Base-Backbone interact. energy: -0.091 local terms energy: -52.288207 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -5.671 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -1.096 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: 184 Temperature: 1.150000 Total energy: -120.527037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.527037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.527037 (E_RNA) where: Base-Base interactions energy: -50.135 where: short stacking energy: -44.102 Base-Backbone interact. energy: -0.118 local terms energy: -70.274171 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -5.419 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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -131.269118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.269118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.269118 (E_RNA) where: Base-Base interactions energy: -65.408 where: short stacking energy: -42.184 Base-Backbone interact. energy: -0.495 local terms energy: -65.366194 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -4.670 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: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -97.539983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.539983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.539983 (E_RNA) where: Base-Base interactions energy: -43.353 where: short stacking energy: -43.353 Base-Backbone interact. energy: -0.223 local terms energy: -53.964233 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -8.774 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: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -82.457326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.457326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.457326 (E_RNA) where: Base-Base interactions energy: -26.173 where: short stacking energy: -22.884 Base-Backbone interact. energy: -0.172 local terms energy: -56.111674 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: 3.583 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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -80.369408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.369408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.369408 (E_RNA) where: Base-Base interactions energy: -29.269 where: short stacking energy: -27.333 Base-Backbone interact. energy: -0.403 local terms energy: -50.697975 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -7.352 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: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -275.028914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.028914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.028914 (E_RNA) where: Base-Base interactions energy: -183.398 where: short stacking energy: -83.478 Base-Backbone interact. energy: 2.241 local terms energy: -93.871932 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -259.956263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.956263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.956263 (E_RNA) where: Base-Base interactions energy: -170.223 where: short stacking energy: -74.285 Base-Backbone interact. energy: 0.290 local terms energy: -90.023192 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -221.155716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.155716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.155716 (E_RNA) where: Base-Base interactions energy: -141.353 where: short stacking energy: -63.305 Base-Backbone interact. energy: -0.018 local terms energy: -79.784240 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -16.306 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: 185 Temperature: 1.050000 Total energy: -225.008809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.008809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.008809 (E_RNA) where: Base-Base interactions energy: -143.811 where: short stacking energy: -65.505 Base-Backbone interact. energy: -0.327 local terms energy: -80.871396 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -15.556 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: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -134.955459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.955459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.955459 (E_RNA) where: Base-Base interactions energy: -70.831 where: short stacking energy: -34.713 Base-Backbone interact. energy: 0.309 local terms energy: -64.433230 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -5.989 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -110.620230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.620230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.620230 (E_RNA) where: Base-Base interactions energy: -49.354 where: short stacking energy: -35.747 Base-Backbone interact. energy: -0.886 local terms energy: -60.380587 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -3.167 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -105.587332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.587332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.587332 (E_RNA) where: Base-Base interactions energy: -37.786 where: short stacking energy: -34.257 Base-Backbone interact. energy: -0.229 local terms energy: -67.572399 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -98.413324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.413324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.413324 (E_RNA) where: Base-Base interactions energy: -35.206 where: short stacking energy: -28.369 Base-Backbone interact. energy: -0.060 local terms energy: -63.146473 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -3.496 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -95.460589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.460589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.460589 (E_RNA) where: Base-Base interactions energy: -38.352 where: short stacking energy: -29.836 Base-Backbone interact. energy: -0.701 local terms energy: -56.407463 where: bonds (distance) C4'-P energy: -8.504 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -3.833 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: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -81.893326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.893326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.893326 (E_RNA) where: Base-Base interactions energy: -24.996 where: short stacking energy: -21.114 Base-Backbone interact. energy: 0.238 local terms energy: -57.135592 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: 2.973 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: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -271.763016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.763016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.763016 (E_RNA) where: Base-Base interactions energy: -180.808 where: short stacking energy: -83.188 Base-Backbone interact. energy: -0.382 local terms energy: -90.572738 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -24.101 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: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -250.743709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.743709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.743709 (E_RNA) where: Base-Base interactions energy: -164.756 where: short stacking energy: -73.123 Base-Backbone interact. energy: -0.043 local terms energy: -85.944840 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -21.654 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: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -227.436574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.436574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.436574 (E_RNA) where: Base-Base interactions energy: -148.974 where: short stacking energy: -68.259 Base-Backbone interact. energy: -0.228 local terms energy: -78.234522 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -14.372 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -225.540832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.540832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.540832 (E_RNA) where: Base-Base interactions energy: -150.661 where: short stacking energy: -76.672 Base-Backbone interact. energy: -0.137 local terms energy: -74.743099 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -10.524 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -20.324 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: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -180.826264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.826264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.826264 (E_RNA) where: Base-Base interactions energy: -101.209 where: short stacking energy: -36.131 Base-Backbone interact. energy: -0.420 local terms energy: -79.196626 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -7.053 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: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -107.717425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.717425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.717425 (E_RNA) where: Base-Base interactions energy: -37.051 where: short stacking energy: -25.211 Base-Backbone interact. energy: 0.418 local terms energy: -71.083850 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -5.725 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: 186 Temperature: 1.200000 Total energy: -99.485478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.485478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.485478 (E_RNA) where: Base-Base interactions energy: -33.651 where: short stacking energy: -30.038 Base-Backbone interact. energy: -0.420 local terms energy: -65.414418 where: bonds (distance) C4'-P energy: -9.753 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -11.802 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: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -93.388230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.388230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.388230 (E_RNA) where: Base-Base interactions energy: -34.067 where: short stacking energy: -30.319 Base-Backbone interact. energy: -0.566 local terms energy: -58.755930 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: 4.197 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: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -87.149157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.149157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.149157 (E_RNA) where: Base-Base interactions energy: -28.855 where: short stacking energy: -26.950 Base-Backbone interact. energy: -0.235 local terms energy: -58.058745 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -87.936429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.936429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.936429 (E_RNA) where: Base-Base interactions energy: -35.863 where: short stacking energy: -32.037 Base-Backbone interact. energy: 4.420 local terms energy: -56.493689 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -6.018 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: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -274.659455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.659455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.659455 (E_RNA) where: Base-Base interactions energy: -183.816 where: short stacking energy: -80.221 Base-Backbone interact. energy: 0.312 local terms energy: -91.155436 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -20.763 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: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -242.551301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.551301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.551301 (E_RNA) where: Base-Base interactions energy: -156.930 where: short stacking energy: -68.645 Base-Backbone interact. energy: -0.036 local terms energy: -85.585474 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -239.727731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.727731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.727731 (E_RNA) where: Base-Base interactions energy: -153.953 where: short stacking energy: -71.637 Base-Backbone interact. energy: 0.476 local terms energy: -86.250814 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -19.415 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: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -230.384393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.384393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.384393 (E_RNA) where: Base-Base interactions energy: -149.570 where: short stacking energy: -67.904 Base-Backbone interact. energy: -0.209 local terms energy: -80.605099 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -17.284 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: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -174.378061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.378061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.378061 (E_RNA) where: Base-Base interactions energy: -113.730 where: short stacking energy: -34.618 Base-Backbone interact. energy: 0.760 local terms energy: -61.407875 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -110.911203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.911203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.911203 (E_RNA) where: Base-Base interactions energy: -55.388 where: short stacking energy: -24.973 Base-Backbone interact. energy: -1.539 local terms energy: -53.984435 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -0.812 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: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -104.435682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.435682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.435682 (E_RNA) where: Base-Base interactions energy: -36.789 where: short stacking energy: -36.789 Base-Backbone interact. energy: 0.392 local terms energy: -68.039260 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -2.219 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: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -106.568875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.568875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.568875 (E_RNA) where: Base-Base interactions energy: -46.989 where: short stacking energy: -41.698 Base-Backbone interact. energy: -0.304 local terms energy: -59.275480 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -1.247 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: 187 Temperature: 1.300000 Total energy: -81.206000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.206000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.206000 (E_RNA) where: Base-Base interactions energy: -27.275 where: short stacking energy: -15.989 Base-Backbone interact. energy: -1.163 local terms energy: -52.768004 where: bonds (distance) C4'-P energy: -11.251 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: 8.096 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: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -77.380956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.380956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.380956 (E_RNA) where: Base-Base interactions energy: -25.111 where: short stacking energy: -20.107 Base-Backbone interact. energy: 1.710 local terms energy: -53.980319 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -1.982 tors. eta vs tors. theta energy: 0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -264.135294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.135294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.135294 (E_RNA) where: Base-Base interactions energy: -169.916 where: short stacking energy: -80.342 Base-Backbone interact. energy: -0.253 local terms energy: -93.966914 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -270.801744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.801744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.801744 (E_RNA) where: Base-Base interactions energy: -172.557 where: short stacking energy: -76.499 Base-Backbone interact. energy: -0.735 local terms energy: -97.509965 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -23.402 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: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -232.287376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.287376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.287376 (E_RNA) where: Base-Base interactions energy: -148.996 where: short stacking energy: -69.884 Base-Backbone interact. energy: -0.017 local terms energy: -83.275047 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -11.866 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: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -221.181182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.181182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.181182 (E_RNA) where: Base-Base interactions energy: -147.576 where: short stacking energy: -66.495 Base-Backbone interact. energy: -0.884 local terms energy: -72.721245 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -185.250702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.250702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.250702 (E_RNA) where: Base-Base interactions energy: -118.368 where: short stacking energy: -51.395 Base-Backbone interact. energy: 0.256 local terms energy: -67.139406 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -11.373 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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -108.025908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.025908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.025908 (E_RNA) where: Base-Base interactions energy: -50.297 where: short stacking energy: -34.187 Base-Backbone interact. energy: -0.206 local terms energy: -57.522958 where: bonds (distance) C4'-P energy: -6.109 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -4.160 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -108.817522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.817522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.817522 (E_RNA) where: Base-Base interactions energy: -41.004 where: short stacking energy: -26.202 Base-Backbone interact. energy: -0.468 local terms energy: -67.346233 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -104.307578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.307578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.307578 (E_RNA) where: Base-Base interactions energy: -43.728 where: short stacking energy: -42.426 Base-Backbone interact. energy: -1.068 local terms energy: -59.510832 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -9.130 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -94.901407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.901407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.901407 (E_RNA) where: Base-Base interactions energy: -38.286 where: short stacking energy: -34.526 Base-Backbone interact. energy: -0.561 local terms energy: -56.054173 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -3.882 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: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -88.217057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.217057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.217057 (E_RNA) where: Base-Base interactions energy: -34.711 where: short stacking energy: -17.755 Base-Backbone interact. energy: -0.771 local terms energy: -52.734736 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -5.133 tors. eta vs tors. theta energy: 2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -252.043804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.043804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.043804 (E_RNA) where: Base-Base interactions energy: -162.664 where: short stacking energy: -71.336 Base-Backbone interact. energy: -0.003 local terms energy: -89.376232 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -10.364 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: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -275.822563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.822563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.822563 (E_RNA) where: Base-Base interactions energy: -183.263 where: short stacking energy: -75.309 Base-Backbone interact. energy: -0.454 local terms energy: -92.105543 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -23.947 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: 189 Temperature: 1.000000 Total energy: -228.281803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.281803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.281803 (E_RNA) where: Base-Base interactions energy: -142.764 where: short stacking energy: -65.954 Base-Backbone interact. energy: -0.116 local terms energy: -85.401716 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -17.246 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: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -204.132413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.132413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.132413 (E_RNA) where: Base-Base interactions energy: -120.010 where: short stacking energy: -69.830 Base-Backbone interact. energy: -0.660 local terms energy: -83.462478 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -206.090816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.090816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.090816 (E_RNA) where: Base-Base interactions energy: -131.070 where: short stacking energy: -69.174 Base-Backbone interact. energy: -0.108 local terms energy: -74.912221 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -18.882 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: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -106.205205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.205205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.205205 (E_RNA) where: Base-Base interactions energy: -46.048 where: short stacking energy: -45.856 Base-Backbone interact. energy: -0.014 local terms energy: -60.142685 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -101.854821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.854821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.854821 (E_RNA) where: Base-Base interactions energy: -27.611 where: short stacking energy: -23.719 Base-Backbone interact. energy: 0.338 local terms energy: -74.582554 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -5.571 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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -98.745108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.745108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.745108 (E_RNA) where: Base-Base interactions energy: -38.320 where: short stacking energy: -35.751 Base-Backbone interact. energy: -0.784 local terms energy: -59.641332 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: 0.216 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: 189 Temperature: 1.300000 Total energy: -89.602222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.602222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.602222 (E_RNA) where: Base-Base interactions energy: -37.640 where: short stacking energy: -32.265 Base-Backbone interact. energy: -0.279 local terms energy: -51.682791 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -2.092 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -87.726019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.726019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.726019 (E_RNA) where: Base-Base interactions energy: -27.781 where: short stacking energy: -18.839 Base-Backbone interact. energy: -0.636 local terms energy: -59.309132 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -12.401 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: 190 Temperature: 0.900000 Total energy: -264.861808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.861808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.861808 (E_RNA) where: Base-Base interactions energy: -174.111 where: short stacking energy: -85.024 Base-Backbone interact. energy: -0.005 local terms energy: -90.745570 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -22.906 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -255.363494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.363494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.363494 (E_RNA) where: Base-Base interactions energy: -168.751 where: short stacking energy: -75.932 Base-Backbone interact. energy: -0.028 local terms energy: -86.584672 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -20.850 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: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -236.536087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.536087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.536087 (E_RNA) where: Base-Base interactions energy: -153.117 where: short stacking energy: -67.134 Base-Backbone interact. energy: -0.329 local terms energy: -83.090406 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -204.859281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.859281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.859281 (E_RNA) where: Base-Base interactions energy: -121.673 where: short stacking energy: -66.209 Base-Backbone interact. energy: 0.633 local terms energy: -83.819409 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -17.736 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: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -209.429835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.429835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.429835 (E_RNA) where: Base-Base interactions energy: -136.505 where: short stacking energy: -57.112 Base-Backbone interact. energy: -0.030 local terms energy: -72.895122 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -14.761 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: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -98.388005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.388005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.388005 (E_RNA) where: Base-Base interactions energy: -35.551 where: short stacking energy: -31.971 Base-Backbone interact. energy: 1.194 local terms energy: -64.031541 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -107.794742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.794742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.794742 (E_RNA) where: Base-Base interactions energy: -42.769 where: short stacking energy: -21.660 Base-Backbone interact. energy: -1.001 local terms energy: -64.024984 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: 0.023 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: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -102.185494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.185494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.185494 (E_RNA) where: Base-Base interactions energy: -54.650 where: short stacking energy: -28.038 Base-Backbone interact. energy: -1.532 local terms energy: -46.003188 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: 1.825 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: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -88.490748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.490748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.490748 (E_RNA) where: Base-Base interactions energy: -30.620 where: short stacking energy: -30.042 Base-Backbone interact. energy: -0.072 local terms energy: -57.798267 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -1.903 tors. eta vs tors. theta energy: -0.315 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: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -87.909858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.909858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.909858 (E_RNA) where: Base-Base interactions energy: -31.927 where: short stacking energy: -22.442 Base-Backbone interact. energy: 0.745 local terms energy: -56.727800 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -10.994 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -1.084 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: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -265.961627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.961627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.961627 (E_RNA) where: Base-Base interactions energy: -169.653 where: short stacking energy: -86.290 Base-Backbone interact. energy: -0.499 local terms energy: -95.808944 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -25.948 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: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -263.426176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.426176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.426176 (E_RNA) where: Base-Base interactions energy: -174.812 where: short stacking energy: -84.680 Base-Backbone interact. energy: -0.402 local terms energy: -88.212281 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -20.842 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: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -229.563028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.563028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.563028 (E_RNA) where: Base-Base interactions energy: -152.127 where: short stacking energy: -72.940 Base-Backbone interact. energy: -0.853 local terms energy: -76.583580 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -15.994 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: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -218.898571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.898571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.898571 (E_RNA) where: Base-Base interactions energy: -138.729 where: short stacking energy: -62.376 Base-Backbone interact. energy: -1.535 local terms energy: -78.635245 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -15.020 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -212.939596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.939596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.939596 (E_RNA) where: Base-Base interactions energy: -130.574 where: short stacking energy: -62.632 Base-Backbone interact. energy: -0.220 local terms energy: -82.145702 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -121.857415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.857415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.857415 (E_RNA) where: Base-Base interactions energy: -53.665 where: short stacking energy: -46.782 Base-Backbone interact. energy: 2.406 local terms energy: -70.598743 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -108.977386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.977386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.977386 (E_RNA) where: Base-Base interactions energy: -39.455 where: short stacking energy: -37.506 Base-Backbone interact. energy: 0.076 local terms energy: -69.598894 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -107.913923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.913923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.913923 (E_RNA) where: Base-Base interactions energy: -44.377 where: short stacking energy: -27.860 Base-Backbone interact. energy: 0.084 local terms energy: -63.621655 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -98.418721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.418721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.418721 (E_RNA) where: Base-Base interactions energy: -37.347 where: short stacking energy: -33.406 Base-Backbone interact. energy: -1.403 local terms energy: -59.668547 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -93.484816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.484816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.484816 (E_RNA) where: Base-Base interactions energy: -45.693 where: short stacking energy: -38.315 Base-Backbone interact. energy: 2.730 local terms energy: -50.522143 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -10.541 flat angles C4'-P-C4' energy: -10.061 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -2.887 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: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -267.479160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.479160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.479160 (E_RNA) where: Base-Base interactions energy: -170.514 where: short stacking energy: -84.153 Base-Backbone interact. energy: -1.506 local terms energy: -95.459682 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -23.699 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: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -267.688983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.688983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.688983 (E_RNA) where: Base-Base interactions energy: -168.612 where: short stacking energy: -86.331 Base-Backbone interact. energy: -0.506 local terms energy: -98.571146 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -25.025 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: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -242.301901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.301901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.301901 (E_RNA) where: Base-Base interactions energy: -160.383 where: short stacking energy: -66.286 Base-Backbone interact. energy: -0.003 local terms energy: -81.915357 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -226.891480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.891480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.891480 (E_RNA) where: Base-Base interactions energy: -154.255 where: short stacking energy: -66.122 Base-Backbone interact. energy: -0.087 local terms energy: -72.549925 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -10.358 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -215.538494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.538494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.538494 (E_RNA) where: Base-Base interactions energy: -132.794 where: short stacking energy: -61.785 Base-Backbone interact. energy: -1.000 local terms energy: -81.744260 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -110.292244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.292244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.292244 (E_RNA) where: Base-Base interactions energy: -40.374 where: short stacking energy: -38.105 Base-Backbone interact. energy: -1.213 local terms energy: -68.705998 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -5.010 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: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -120.524160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.524160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.524160 (E_RNA) where: Base-Base interactions energy: -56.777 where: short stacking energy: -34.811 Base-Backbone interact. energy: 0.412 local terms energy: -64.159092 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -103.748690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.748690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.748690 (E_RNA) where: Base-Base interactions energy: -43.611 where: short stacking energy: -31.399 Base-Backbone interact. energy: -0.269 local terms energy: -59.869424 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -9.965 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: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -100.231195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.231195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.231195 (E_RNA) where: Base-Base interactions energy: -40.769 where: short stacking energy: -40.311 Base-Backbone interact. energy: -0.419 local terms energy: -59.042805 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -1.315 tors. eta vs tors. theta energy: -11.007 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: 192 Temperature: 1.350000 Total energy: -87.985730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.985730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.985730 (E_RNA) where: Base-Base interactions energy: -32.808 where: short stacking energy: -28.497 Base-Backbone interact. energy: -0.149 local terms energy: -55.028509 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -1.114 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: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -258.476412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.476412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.476412 (E_RNA) where: Base-Base interactions energy: -169.458 where: short stacking energy: -74.877 Base-Backbone interact. energy: -1.501 local terms energy: -87.517390 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -271.942237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.942237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.942237 (E_RNA) where: Base-Base interactions energy: -182.142 where: short stacking energy: -87.670 Base-Backbone interact. energy: -1.271 local terms energy: -88.529158 where: bonds (distance) C4'-P energy: -11.003 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -245.863232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.863232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.863232 (E_RNA) where: Base-Base interactions energy: -156.432 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.844 local terms energy: -88.587903 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -197.062631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.062631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.062631 (E_RNA) where: Base-Base interactions energy: -124.639 where: short stacking energy: -58.401 Base-Backbone interact. energy: -0.609 local terms energy: -71.815305 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -14.482 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: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -235.191978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.191978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.191978 (E_RNA) where: Base-Base interactions energy: -146.053 where: short stacking energy: -69.127 Base-Backbone interact. energy: -0.148 local terms energy: -88.991239 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -114.723877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.723877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.723877 (E_RNA) where: Base-Base interactions energy: -45.493 where: short stacking energy: -38.744 Base-Backbone interact. energy: -1.235 local terms energy: -67.995290 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -9.240 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: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -109.528729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.528729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.528729 (E_RNA) where: Base-Base interactions energy: -51.801 where: short stacking energy: -31.438 Base-Backbone interact. energy: -0.411 local terms energy: -57.316920 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -0.961 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: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -96.514909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.514909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.514909 (E_RNA) where: Base-Base interactions energy: -34.431 where: short stacking energy: -34.431 Base-Backbone interact. energy: -0.293 local terms energy: -61.790920 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -9.364 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -81.693300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.693300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.693300 (E_RNA) where: Base-Base interactions energy: -25.189 where: short stacking energy: -23.744 Base-Backbone interact. energy: 0.142 local terms energy: -56.646104 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -10.427 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -12.730 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -98.487092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.487092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.487092 (E_RNA) where: Base-Base interactions energy: -33.572 where: short stacking energy: -31.204 Base-Backbone interact. energy: -0.271 local terms energy: -64.644527 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.301 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: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -273.562540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.562540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.562540 (E_RNA) where: Base-Base interactions energy: -180.165 where: short stacking energy: -84.546 Base-Backbone interact. energy: -0.354 local terms energy: -93.042880 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -257.004759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.004759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.004759 (E_RNA) where: Base-Base interactions energy: -171.613 where: short stacking energy: -66.691 Base-Backbone interact. energy: -0.623 local terms energy: -84.769297 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -16.203 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: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -241.681444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.681444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.681444 (E_RNA) where: Base-Base interactions energy: -156.802 where: short stacking energy: -72.286 Base-Backbone interact. energy: 0.327 local terms energy: -85.206471 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -18.565 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: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -182.807621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.807621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.807621 (E_RNA) where: Base-Base interactions energy: -114.103 where: short stacking energy: -47.554 Base-Backbone interact. energy: -0.173 local terms energy: -68.531999 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -11.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -213.011119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.011119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.011119 (E_RNA) where: Base-Base interactions energy: -141.166 where: short stacking energy: -52.870 Base-Backbone interact. energy: -0.113 local terms energy: -71.732255 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -14.371 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -112.862165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.862165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.862165 (E_RNA) where: Base-Base interactions energy: -41.525 where: short stacking energy: -39.282 Base-Backbone interact. energy: -0.137 local terms energy: -71.199872 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -11.929 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: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -113.768730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.768730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.768730 (E_RNA) where: Base-Base interactions energy: -49.630 where: short stacking energy: -48.591 Base-Backbone interact. energy: -0.007 local terms energy: -64.131406 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -15.780 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: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -106.642159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.642159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.642159 (E_RNA) where: Base-Base interactions energy: -40.495 where: short stacking energy: -40.504 Base-Backbone interact. energy: 1.203 local terms energy: -67.349756 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -94.904103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.904103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.904103 (E_RNA) where: Base-Base interactions energy: -42.668 where: short stacking energy: -30.998 Base-Backbone interact. energy: -0.226 local terms energy: -52.009528 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: 5.500 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: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -80.573117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.573117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.573117 (E_RNA) where: Base-Base interactions energy: -31.206 where: short stacking energy: -31.206 Base-Backbone interact. energy: -0.160 local terms energy: -49.206433 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: 1.329 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: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -279.068284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.068284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.068284 (E_RNA) where: Base-Base interactions energy: -183.993 where: short stacking energy: -88.035 Base-Backbone interact. energy: 0.012 local terms energy: -95.087321 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -22.495 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: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -257.093729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.093729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.093729 (E_RNA) where: Base-Base interactions energy: -174.578 where: short stacking energy: -65.285 Base-Backbone interact. energy: 0.610 local terms energy: -83.126056 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -12.554 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: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -249.949278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.949278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.949278 (E_RNA) where: Base-Base interactions energy: -168.597 where: short stacking energy: -69.716 Base-Backbone interact. energy: -0.386 local terms energy: -80.966604 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -15.733 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: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -195.981320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.981320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.981320 (E_RNA) where: Base-Base interactions energy: -124.489 where: short stacking energy: -62.539 Base-Backbone interact. energy: -0.162 local terms energy: -71.330135 where: bonds (distance) C4'-P energy: -10.738 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -219.285137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.285137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.285137 (E_RNA) where: Base-Base interactions energy: -145.359 where: short stacking energy: -59.306 Base-Backbone interact. energy: -0.353 local terms energy: -73.572263 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -114.317799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.317799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.317799 (E_RNA) where: Base-Base interactions energy: -63.030 where: short stacking energy: -46.074 Base-Backbone interact. energy: -0.241 local terms energy: -51.047286 where: bonds (distance) C4'-P energy: -9.397 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -1.791 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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -140.823983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.823983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.823983 (E_RNA) where: Base-Base interactions energy: -74.094 where: short stacking energy: -59.635 Base-Backbone interact. energy: -1.807 local terms energy: -64.922967 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -0.168 tors. eta vs tors. theta energy: -14.784 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: 195 Temperature: 1.250000 Total energy: -112.787558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.787558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.787558 (E_RNA) where: Base-Base interactions energy: -53.708 where: short stacking energy: -33.613 Base-Backbone interact. energy: -0.085 local terms energy: -58.994841 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -90.635855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.635855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.635855 (E_RNA) where: Base-Base interactions energy: -38.026 where: short stacking energy: -25.692 Base-Backbone interact. energy: -0.359 local terms energy: -52.250734 where: bonds (distance) C4'-P energy: -5.840 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -2.721 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: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -90.679739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.679739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.679739 (E_RNA) where: Base-Base interactions energy: -40.537 where: short stacking energy: -30.300 Base-Backbone interact. energy: -0.012 local terms energy: -50.130355 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -4.767 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -4.411 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: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -273.094594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.094594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.094594 (E_RNA) where: Base-Base interactions energy: -179.473 where: short stacking energy: -77.185 Base-Backbone interact. energy: -0.382 local terms energy: -93.239966 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -251.114589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.114589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.114589 (E_RNA) where: Base-Base interactions energy: -167.450 where: short stacking energy: -75.725 Base-Backbone interact. energy: -0.390 local terms energy: -83.274810 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -13.128 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: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -262.177138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.177138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.177138 (E_RNA) where: Base-Base interactions energy: -171.339 where: short stacking energy: -74.806 Base-Backbone interact. energy: -0.393 local terms energy: -90.444898 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -193.057237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.057237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.057237 (E_RNA) where: Base-Base interactions energy: -120.981 where: short stacking energy: -49.936 Base-Backbone interact. energy: -0.478 local terms energy: -71.598884 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -10.446 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: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -216.758883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.758883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.758883 (E_RNA) where: Base-Base interactions energy: -148.455 where: short stacking energy: -59.716 Base-Backbone interact. energy: -0.189 local terms energy: -68.114240 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -11.422 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -15.645 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -114.878910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.878910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.878910 (E_RNA) where: Base-Base interactions energy: -56.019 where: short stacking energy: -33.595 Base-Backbone interact. energy: -0.101 local terms energy: -58.758441 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -128.390920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.390920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.390920 (E_RNA) where: Base-Base interactions energy: -59.511 where: short stacking energy: -39.298 Base-Backbone interact. energy: -0.457 local terms energy: -68.423384 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -7.675 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -98.694845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.694845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.694845 (E_RNA) where: Base-Base interactions energy: -37.219 where: short stacking energy: -33.931 Base-Backbone interact. energy: -0.633 local terms energy: -60.842270 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -4.736 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -100.399926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.399926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.399926 (E_RNA) where: Base-Base interactions energy: -46.837 where: short stacking energy: -36.073 Base-Backbone interact. energy: -0.491 local terms energy: -53.071382 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -6.775 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -5.516 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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -85.020854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.020854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.020854 (E_RNA) where: Base-Base interactions energy: -24.469 where: short stacking energy: -21.665 Base-Backbone interact. energy: -0.937 local terms energy: -59.614829 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: 1.099 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: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -268.821874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.821874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.821874 (E_RNA) where: Base-Base interactions energy: -173.959 where: short stacking energy: -75.471 Base-Backbone interact. energy: -0.410 local terms energy: -94.452747 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -264.695664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.695664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.695664 (E_RNA) where: Base-Base interactions energy: -182.277 where: short stacking energy: -79.931 Base-Backbone interact. energy: 0.073 local terms energy: -82.492294 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -251.475968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.475968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.475968 (E_RNA) where: Base-Base interactions energy: -167.683 where: short stacking energy: -70.866 Base-Backbone interact. energy: -0.458 local terms energy: -83.334935 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -16.426 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -227.795795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.795795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.795795 (E_RNA) where: Base-Base interactions energy: -146.284 where: short stacking energy: -68.869 Base-Backbone interact. energy: -0.577 local terms energy: -80.934813 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -16.790 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: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -185.141957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.141957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.141957 (E_RNA) where: Base-Base interactions energy: -113.240 where: short stacking energy: -51.978 Base-Backbone interact. energy: -0.301 local terms energy: -71.601366 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -8.767 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: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -114.742039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.742039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.742039 (E_RNA) where: Base-Base interactions energy: -37.584 where: short stacking energy: -36.844 Base-Backbone interact. energy: -0.077 local terms energy: -77.080546 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -107.411017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.411017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.411017 (E_RNA) where: Base-Base interactions energy: -38.078 where: short stacking energy: -26.917 Base-Backbone interact. energy: -0.334 local terms energy: -68.998924 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -4.601 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -97.314651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.314651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.314651 (E_RNA) where: Base-Base interactions energy: -49.919 where: short stacking energy: -29.003 Base-Backbone interact. energy: 1.215 local terms energy: -48.609982 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: 3.384 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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -94.910552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.910552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.910552 (E_RNA) where: Base-Base interactions energy: -34.583 where: short stacking energy: -31.852 Base-Backbone interact. energy: 0.155 local terms energy: -60.482632 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -3.482 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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -82.595685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.595685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.595685 (E_RNA) where: Base-Base interactions energy: -21.228 where: short stacking energy: -19.532 Base-Backbone interact. energy: -0.098 local terms energy: -61.270411 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -2.444 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: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -248.888354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.888354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.888354 (E_RNA) where: Base-Base interactions energy: -159.616 where: short stacking energy: -66.521 Base-Backbone interact. energy: -0.086 local terms energy: -89.185768 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -21.509 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: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -266.816096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.816096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.816096 (E_RNA) where: Base-Base interactions energy: -175.549 where: short stacking energy: -77.311 Base-Backbone interact. energy: -0.350 local terms energy: -90.916550 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -18.730 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: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -244.460705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.460705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.460705 (E_RNA) where: Base-Base interactions energy: -164.217 where: short stacking energy: -63.619 Base-Backbone interact. energy: -0.730 local terms energy: -79.514564 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -20.192 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: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -217.567852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.567852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.567852 (E_RNA) where: Base-Base interactions energy: -146.771 where: short stacking energy: -57.889 Base-Backbone interact. energy: 0.294 local terms energy: -71.091365 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -12.810 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: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -156.981876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.981876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.981876 (E_RNA) where: Base-Base interactions energy: -94.990 where: short stacking energy: -51.954 Base-Backbone interact. energy: -0.598 local terms energy: -61.394029 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -5.684 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: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -111.899715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.899715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.899715 (E_RNA) where: Base-Base interactions energy: -47.424 where: short stacking energy: -28.950 Base-Backbone interact. energy: -0.023 local terms energy: -64.452882 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -10.933 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -9.268 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: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -96.741007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.741007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.741007 (E_RNA) where: Base-Base interactions energy: -38.866 where: short stacking energy: -28.847 Base-Backbone interact. energy: -0.310 local terms energy: -57.565307 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: 0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -101.381779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.381779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.381779 (E_RNA) where: Base-Base interactions energy: -47.303 where: short stacking energy: -24.929 Base-Backbone interact. energy: -0.637 local terms energy: -53.442439 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -2.379 tors. eta vs tors. theta energy: -8.646 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: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -98.250982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.250982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.250982 (E_RNA) where: Base-Base interactions energy: -22.927 where: short stacking energy: -21.813 Base-Backbone interact. energy: -0.112 local terms energy: -75.211784 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -102.062910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.062910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.062910 (E_RNA) where: Base-Base interactions energy: -35.517 where: short stacking energy: -33.389 Base-Backbone interact. energy: -0.121 local terms energy: -66.424870 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -4.904 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: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -258.319355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.319355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.319355 (E_RNA) where: Base-Base interactions energy: -166.985 where: short stacking energy: -79.235 Base-Backbone interact. energy: -0.172 local terms energy: -91.161847 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -252.823721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.823721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.823721 (E_RNA) where: Base-Base interactions energy: -166.246 where: short stacking energy: -77.832 Base-Backbone interact. energy: 0.406 local terms energy: -86.983852 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -265.231153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.231153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.231153 (E_RNA) where: Base-Base interactions energy: -170.731 where: short stacking energy: -81.578 Base-Backbone interact. energy: -0.703 local terms energy: -93.797201 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -23.435 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: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -246.622449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.622449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.622449 (E_RNA) where: Base-Base interactions energy: -160.293 where: short stacking energy: -78.131 Base-Backbone interact. energy: -0.062 local terms energy: -86.267725 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -189.148394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.148394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.148394 (E_RNA) where: Base-Base interactions energy: -108.956 where: short stacking energy: -51.150 Base-Backbone interact. energy: -1.154 local terms energy: -79.039127 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -13.825 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: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -106.656535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.656535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.656535 (E_RNA) where: Base-Base interactions energy: -37.502 where: short stacking energy: -37.502 Base-Backbone interact. energy: -0.010 local terms energy: -69.145306 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -6.155 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: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -107.024048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.024048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.024048 (E_RNA) where: Base-Base interactions energy: -30.962 where: short stacking energy: -25.518 Base-Backbone interact. energy: -0.325 local terms energy: -75.736958 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -5.778 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: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -107.966239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.966239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.966239 (E_RNA) where: Base-Base interactions energy: -44.411 where: short stacking energy: -41.850 Base-Backbone interact. energy: -0.077 local terms energy: -63.478178 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -11.098 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: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -104.633888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.633888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.633888 (E_RNA) where: Base-Base interactions energy: -49.611 where: short stacking energy: -42.973 Base-Backbone interact. energy: -0.585 local terms energy: -54.437350 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -6.547 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: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -83.845315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.845315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.845315 (E_RNA) where: Base-Base interactions energy: -25.536 where: short stacking energy: -22.556 Base-Backbone interact. energy: -0.149 local terms energy: -58.160468 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -262.150781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.150781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.150781 (E_RNA) where: Base-Base interactions energy: -170.182 where: short stacking energy: -76.919 Base-Backbone interact. energy: -0.847 local terms energy: -91.122349 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -252.179977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.179977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.179977 (E_RNA) where: Base-Base interactions energy: -163.949 where: short stacking energy: -74.505 Base-Backbone interact. energy: 0.179 local terms energy: -88.409871 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -268.400644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.400644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.400644 (E_RNA) where: Base-Base interactions energy: -173.025 where: short stacking energy: -78.585 Base-Backbone interact. energy: 0.374 local terms energy: -95.750115 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -234.348555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.348555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.348555 (E_RNA) where: Base-Base interactions energy: -147.856 where: short stacking energy: -73.005 Base-Backbone interact. energy: -0.021 local terms energy: -86.471571 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -19.395 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: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -164.588215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.588215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.588215 (E_RNA) where: Base-Base interactions energy: -91.876 where: short stacking energy: -45.561 Base-Backbone interact. energy: -0.132 local terms energy: -72.580329 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -11.869 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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -118.868247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.868247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.868247 (E_RNA) where: Base-Base interactions energy: -46.070 where: short stacking energy: -38.561 Base-Backbone interact. energy: 0.255 local terms energy: -73.053161 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -8.954 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -113.099291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.099291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.099291 (E_RNA) where: Base-Base interactions energy: -47.945 where: short stacking energy: -39.177 Base-Backbone interact. energy: -0.473 local terms energy: -64.681891 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -104.732865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.732865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.732865 (E_RNA) where: Base-Base interactions energy: -39.747 where: short stacking energy: -39.446 Base-Backbone interact. energy: -0.132 local terms energy: -64.853356 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -94.556587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.556587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.556587 (E_RNA) where: Base-Base interactions energy: -43.141 where: short stacking energy: -33.956 Base-Backbone interact. energy: -0.039 local terms energy: -51.376277 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -4.644 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: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -81.375777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.375777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.375777 (E_RNA) where: Base-Base interactions energy: -22.620 where: short stacking energy: -22.620 Base-Backbone interact. energy: -0.031 local terms energy: -58.724729 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -2.186 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: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -251.706570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.706570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.706570 (E_RNA) where: Base-Base interactions energy: -163.961 where: short stacking energy: -73.044 Base-Backbone interact. energy: 0.103 local terms energy: -87.847775 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -12.199 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: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -273.604159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.604159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.604159 (E_RNA) where: Base-Base interactions energy: -174.652 where: short stacking energy: -81.051 Base-Backbone interact. energy: -0.162 local terms energy: -98.789942 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -264.270472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.270472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.270472 (E_RNA) where: Base-Base interactions energy: -173.451 where: short stacking energy: -85.780 Base-Backbone interact. energy: -0.328 local terms energy: -90.491488 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -25.918 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: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -235.576817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.576817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.576817 (E_RNA) where: Base-Base interactions energy: -145.784 where: short stacking energy: -68.584 Base-Backbone interact. energy: -0.572 local terms energy: -89.220750 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -17.662 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: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -155.638478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.638478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.638478 (E_RNA) where: Base-Base interactions energy: -83.600 where: short stacking energy: -49.264 Base-Backbone interact. energy: -1.598 local terms energy: -70.441352 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -7.482 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: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -128.616683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.616683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.616683 (E_RNA) where: Base-Base interactions energy: -66.512 where: short stacking energy: -39.463 Base-Backbone interact. energy: -0.301 local terms energy: -61.803060 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -108.463844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.463844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.463844 (E_RNA) where: Base-Base interactions energy: -42.571 where: short stacking energy: -30.933 Base-Backbone interact. energy: -0.597 local terms energy: -65.296593 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: 0.447 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: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -122.232159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.232159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.232159 (E_RNA) where: Base-Base interactions energy: -45.547 where: short stacking energy: -41.464 Base-Backbone interact. energy: -0.133 local terms energy: -76.552612 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -8.697 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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -84.539534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.539534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.539534 (E_RNA) where: Base-Base interactions energy: -27.755 where: short stacking energy: -24.670 Base-Backbone interact. energy: -0.203 local terms energy: -56.581988 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: 0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -85.484868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.484868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.484868 (E_RNA) where: Base-Base interactions energy: -29.621 where: short stacking energy: -29.621 Base-Backbone interact. energy: -0.061 local terms energy: -55.802502 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -0.744 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: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -250.464031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.464031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.464031 (E_RNA) where: Base-Base interactions energy: -169.890 where: short stacking energy: -75.567 Base-Backbone interact. energy: -0.868 local terms energy: -79.705449 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -17.850 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: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -266.292777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.292777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.292777 (E_RNA) where: Base-Base interactions energy: -168.507 where: short stacking energy: -77.814 Base-Backbone interact. energy: -1.200 local terms energy: -96.585475 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -27.175 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: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -233.268759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.268759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.268759 (E_RNA) where: Base-Base interactions energy: -152.362 where: short stacking energy: -58.879 Base-Backbone interact. energy: 0.472 local terms energy: -81.378988 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -230.910373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.910373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.910373 (E_RNA) where: Base-Base interactions energy: -157.222 where: short stacking energy: -69.698 Base-Backbone interact. energy: -0.108 local terms energy: -73.579967 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -11.010 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -138.531855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.531855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.531855 (E_RNA) where: Base-Base interactions energy: -55.608 where: short stacking energy: -49.719 Base-Backbone interact. energy: -0.009 local terms energy: -82.914624 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -165.207595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.207595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.207595 (E_RNA) where: Base-Base interactions energy: -90.907 where: short stacking energy: -54.764 Base-Backbone interact. energy: -0.171 local terms energy: -74.129639 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -15.504 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: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -100.899424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.899424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.899424 (E_RNA) where: Base-Base interactions energy: -37.658 where: short stacking energy: -34.578 Base-Backbone interact. energy: -0.078 local terms energy: -63.163728 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -10.712 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -103.412623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.412623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.412623 (E_RNA) where: Base-Base interactions energy: -46.934 where: short stacking energy: -33.134 Base-Backbone interact. energy: -0.070 local terms energy: -56.408724 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -4.142 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -96.452386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.452386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.452386 (E_RNA) where: Base-Base interactions energy: -37.265 where: short stacking energy: -23.548 Base-Backbone interact. energy: -0.691 local terms energy: -58.496435 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -4.464 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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -102.319932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.319932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.319932 (E_RNA) where: Base-Base interactions energy: -44.557 where: short stacking energy: -35.506 Base-Backbone interact. energy: -0.114 local terms energy: -57.648382 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -3.868 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: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -261.062436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.062436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.062436 (E_RNA) where: Base-Base interactions energy: -176.603 where: short stacking energy: -85.528 Base-Backbone interact. energy: -0.128 local terms energy: -84.331517 where: bonds (distance) C4'-P energy: -9.444 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -20.696 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: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -267.317701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.317701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.317701 (E_RNA) where: Base-Base interactions energy: -179.918 where: short stacking energy: -73.334 Base-Backbone interact. energy: 0.075 local terms energy: -87.474722 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -24.550 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: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -239.579813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.579813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.579813 (E_RNA) where: Base-Base interactions energy: -158.020 where: short stacking energy: -62.898 Base-Backbone interact. energy: 2.400 local terms energy: -83.959571 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -18.250 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: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -222.177304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.177304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.177304 (E_RNA) where: Base-Base interactions energy: -143.471 where: short stacking energy: -67.602 Base-Backbone interact. energy: 1.403 local terms energy: -80.109958 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -16.247 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: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -134.034638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.034638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.034638 (E_RNA) where: Base-Base interactions energy: -72.303 where: short stacking energy: -48.059 Base-Backbone interact. energy: -0.051 local terms energy: -61.681358 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -157.389054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.389054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.389054 (E_RNA) where: Base-Base interactions energy: -87.095 where: short stacking energy: -51.044 Base-Backbone interact. energy: 0.751 local terms energy: -71.044800 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -9.420 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: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -91.334876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.334876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.334876 (E_RNA) where: Base-Base interactions energy: -33.790 where: short stacking energy: -24.634 Base-Backbone interact. energy: -0.274 local terms energy: -57.270468 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -103.498417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.498417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.498417 (E_RNA) where: Base-Base interactions energy: -40.958 where: short stacking energy: -40.904 Base-Backbone interact. energy: -2.121 local terms energy: -60.418920 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -98.346820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.346820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.346820 (E_RNA) where: Base-Base interactions energy: -40.499 where: short stacking energy: -39.936 Base-Backbone interact. energy: -0.113 local terms energy: -57.734632 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -91.763406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.763406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.763406 (E_RNA) where: Base-Base interactions energy: -40.138 where: short stacking energy: -18.359 Base-Backbone interact. energy: -0.423 local terms energy: -51.202710 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: 0.685 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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -269.725304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.725304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.725304 (E_RNA) where: Base-Base interactions energy: -179.133 where: short stacking energy: -80.796 Base-Backbone interact. energy: -0.016 local terms energy: -90.575528 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -23.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -266.287164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.287164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.287164 (E_RNA) where: Base-Base interactions energy: -173.361 where: short stacking energy: -73.872 Base-Backbone interact. energy: -0.606 local terms energy: -92.320172 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -23.378 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: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -245.472294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.472294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.472294 (E_RNA) where: Base-Base interactions energy: -164.678 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.219 local terms energy: -80.575452 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -20.588 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: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -217.962974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.962974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.962974 (E_RNA) where: Base-Base interactions energy: -134.901 where: short stacking energy: -47.550 Base-Backbone interact. energy: -1.183 local terms energy: -81.879232 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -14.231 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: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -178.419005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.419005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.419005 (E_RNA) where: Base-Base interactions energy: -99.418 where: short stacking energy: -48.795 Base-Backbone interact. energy: -0.018 local terms energy: -78.983688 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -14.541 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: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -117.208927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.208927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.208927 (E_RNA) where: Base-Base interactions energy: -49.785 where: short stacking energy: -48.700 Base-Backbone interact. energy: -0.050 local terms energy: -67.373678 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -116.387291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.387291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.387291 (E_RNA) where: Base-Base interactions energy: -47.671 where: short stacking energy: -25.004 Base-Backbone interact. energy: -0.132 local terms energy: -68.584393 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -3.589 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: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -87.548631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.548631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.548631 (E_RNA) where: Base-Base interactions energy: -23.633 where: short stacking energy: -23.259 Base-Backbone interact. energy: -0.821 local terms energy: -63.094699 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -89.751411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.751411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.751411 (E_RNA) where: Base-Base interactions energy: -44.656 where: short stacking energy: -25.730 Base-Backbone interact. energy: -0.109 local terms energy: -44.985810 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -4.194 tors. eta vs tors. theta energy: 3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -98.013158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.013158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.013158 (E_RNA) where: Base-Base interactions energy: -34.930 where: short stacking energy: -30.130 Base-Backbone interact. energy: -0.174 local terms energy: -62.909133 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -267.408611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.408611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.408611 (E_RNA) where: Base-Base interactions energy: -173.808 where: short stacking energy: -77.274 Base-Backbone interact. energy: 0.304 local terms energy: -93.904186 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -24.093 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: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -276.158599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.158599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.158599 (E_RNA) where: Base-Base interactions energy: -187.562 where: short stacking energy: -89.864 Base-Backbone interact. energy: -0.313 local terms energy: -88.283630 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -25.396 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -226.840756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.840756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.840756 (E_RNA) where: Base-Base interactions energy: -145.590 where: short stacking energy: -67.217 Base-Backbone interact. energy: -0.092 local terms energy: -81.158525 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -12.503 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: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -236.051804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.051804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.051804 (E_RNA) where: Base-Base interactions energy: -142.764 where: short stacking energy: -71.164 Base-Backbone interact. energy: 0.040 local terms energy: -93.327063 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -20.624 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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -171.463126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.463126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.463126 (E_RNA) where: Base-Base interactions energy: -96.844 where: short stacking energy: -57.301 Base-Backbone interact. energy: -0.613 local terms energy: -74.006315 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -109.119085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.119085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.119085 (E_RNA) where: Base-Base interactions energy: -43.702 where: short stacking energy: -37.909 Base-Backbone interact. energy: -0.156 local terms energy: -65.260629 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -3.214 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: 205 Temperature: 1.200000 Total energy: -110.021919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.021919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.021919 (E_RNA) where: Base-Base interactions energy: -43.587 where: short stacking energy: -33.129 Base-Backbone interact. energy: -0.246 local terms energy: -66.188735 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -5.655 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: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -98.831977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.831977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.831977 (E_RNA) where: Base-Base interactions energy: -38.078 where: short stacking energy: -26.286 Base-Backbone interact. energy: -0.071 local terms energy: -60.682811 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -3.336 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: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -86.403561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.403561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.403561 (E_RNA) where: Base-Base interactions energy: -30.998 where: short stacking energy: -24.455 Base-Backbone interact. energy: -1.098 local terms energy: -54.306858 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: 1.541 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: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -93.576145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.576145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.576145 (E_RNA) where: Base-Base interactions energy: -29.965 where: short stacking energy: -27.763 Base-Backbone interact. energy: -1.022 local terms energy: -62.588522 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -274.191935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.191935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.191935 (E_RNA) where: Base-Base interactions energy: -172.472 where: short stacking energy: -78.633 Base-Backbone interact. energy: 0.243 local terms energy: -101.963233 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -21.995 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: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -254.195287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.195287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.195287 (E_RNA) where: Base-Base interactions energy: -172.950 where: short stacking energy: -82.550 Base-Backbone interact. energy: -0.169 local terms energy: -81.076087 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -22.701 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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -237.105410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.105410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.105410 (E_RNA) where: Base-Base interactions energy: -147.794 where: short stacking energy: -72.816 Base-Backbone interact. energy: -0.377 local terms energy: -88.934956 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -22.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -216.769185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.769185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.769185 (E_RNA) where: Base-Base interactions energy: -134.517 where: short stacking energy: -51.734 Base-Backbone interact. energy: 1.112 local terms energy: -83.364457 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -15.393 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: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -141.693426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.693426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.693426 (E_RNA) where: Base-Base interactions energy: -72.025 where: short stacking energy: -35.344 Base-Backbone interact. energy: -0.136 local terms energy: -69.532743 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -138.663725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.663725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.663725 (E_RNA) where: Base-Base interactions energy: -76.989 where: short stacking energy: -30.133 Base-Backbone interact. energy: 0.767 local terms energy: -62.441870 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -10.296 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -3.221 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: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -114.734297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.734297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.734297 (E_RNA) where: Base-Base interactions energy: -43.565 where: short stacking energy: -31.470 Base-Backbone interact. energy: -0.396 local terms energy: -70.772950 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -7.646 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: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -101.895399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.895399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.895399 (E_RNA) where: Base-Base interactions energy: -47.615 where: short stacking energy: -28.814 Base-Backbone interact. energy: -0.499 local terms energy: -53.780776 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -3.511 tors. eta vs tors. theta energy: 0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -104.796045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.796045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.796045 (E_RNA) where: Base-Base interactions energy: -36.818 where: short stacking energy: -28.076 Base-Backbone interact. energy: -0.242 local terms energy: -67.736146 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -8.054 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -86.779085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.779085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.779085 (E_RNA) where: Base-Base interactions energy: -34.930 where: short stacking energy: -18.377 Base-Backbone interact. energy: -0.283 local terms energy: -51.565206 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: 3.826 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: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -274.987504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.987504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.987504 (E_RNA) where: Base-Base interactions energy: -188.035 where: short stacking energy: -76.211 Base-Backbone interact. energy: -0.667 local terms energy: -86.285539 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -22.820 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: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -249.933792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.933792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.933792 (E_RNA) where: Base-Base interactions energy: -164.087 where: short stacking energy: -71.932 Base-Backbone interact. energy: -0.007 local terms energy: -85.838962 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -22.149 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -248.097009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.097009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.097009 (E_RNA) where: Base-Base interactions energy: -160.828 where: short stacking energy: -76.695 Base-Backbone interact. energy: -0.390 local terms energy: -86.879074 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -22.570 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -221.696222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.696222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.696222 (E_RNA) where: Base-Base interactions energy: -145.287 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.039 local terms energy: -76.370828 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -17.269 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: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -116.595338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.595338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.595338 (E_RNA) where: Base-Base interactions energy: -55.189 where: short stacking energy: -54.054 Base-Backbone interact. energy: -0.008 local terms energy: -61.398362 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -120.886792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.886792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.886792 (E_RNA) where: Base-Base interactions energy: -60.054 where: short stacking energy: -44.774 Base-Backbone interact. energy: -0.197 local terms energy: -60.635761 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -7.009 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: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -105.222785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.222785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.222785 (E_RNA) where: Base-Base interactions energy: -37.180 where: short stacking energy: -31.822 Base-Backbone interact. energy: -0.171 local terms energy: -67.871068 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -2.859 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: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -107.258517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.258517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.258517 (E_RNA) where: Base-Base interactions energy: -45.003 where: short stacking energy: -34.065 Base-Backbone interact. energy: -0.254 local terms energy: -62.001658 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -8.425 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: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -93.275543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.275543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.275543 (E_RNA) where: Base-Base interactions energy: -34.956 where: short stacking energy: -34.956 Base-Backbone interact. energy: 0.905 local terms energy: -59.225300 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -3.942 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: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -87.167838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.167838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.167838 (E_RNA) where: Base-Base interactions energy: -34.819 where: short stacking energy: -19.046 Base-Backbone interact. energy: -0.643 local terms energy: -51.705205 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -10.150 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -11.341 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: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -271.648554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.648554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.648554 (E_RNA) where: Base-Base interactions energy: -175.497 where: short stacking energy: -82.944 Base-Backbone interact. energy: -0.696 local terms energy: -95.455435 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -265.303532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.303532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.303532 (E_RNA) where: Base-Base interactions energy: -171.839 where: short stacking energy: -85.612 Base-Backbone interact. energy: -0.002 local terms energy: -93.462655 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -25.414 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: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -241.121927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.121927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.121927 (E_RNA) where: Base-Base interactions energy: -159.043 where: short stacking energy: -77.852 Base-Backbone interact. energy: -0.010 local terms energy: -82.069368 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -241.507994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.507994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.507994 (E_RNA) where: Base-Base interactions energy: -161.235 where: short stacking energy: -78.515 Base-Backbone interact. energy: 0.340 local terms energy: -80.613414 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -19.634 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -126.359789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.359789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.359789 (E_RNA) where: Base-Base interactions energy: -57.575 where: short stacking energy: -40.326 Base-Backbone interact. energy: -0.242 local terms energy: -68.542232 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -4.568 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: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -116.364784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.364784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.364784 (E_RNA) where: Base-Base interactions energy: -43.800 where: short stacking energy: -43.800 Base-Backbone interact. energy: -0.222 local terms energy: -72.343291 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -6.011 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -105.764297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.764297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.764297 (E_RNA) where: Base-Base interactions energy: -39.720 where: short stacking energy: -33.804 Base-Backbone interact. energy: -0.186 local terms energy: -65.858567 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -2.070 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: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -92.695381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.695381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.695381 (E_RNA) where: Base-Base interactions energy: -36.486 where: short stacking energy: -16.670 Base-Backbone interact. energy: -0.189 local terms energy: -56.021098 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -0.753 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: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -94.332501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.332501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.332501 (E_RNA) where: Base-Base interactions energy: -37.852 where: short stacking energy: -36.086 Base-Backbone interact. energy: -0.030 local terms energy: -56.450059 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -9.451 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -4.662 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: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -93.284949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.284949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.284949 (E_RNA) where: Base-Base interactions energy: -42.070 where: short stacking energy: -22.123 Base-Backbone interact. energy: -0.087 local terms energy: -51.128051 where: bonds (distance) C4'-P energy: -10.548 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -1.346 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: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -271.424327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.424327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.424327 (E_RNA) where: Base-Base interactions energy: -177.878 where: short stacking energy: -77.324 Base-Backbone interact. energy: -0.566 local terms energy: -92.980446 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -266.276754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.276754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.276754 (E_RNA) where: Base-Base interactions energy: -173.341 where: short stacking energy: -81.814 Base-Backbone interact. energy: -0.010 local terms energy: -92.925608 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -23.697 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -235.000192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.000192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.000192 (E_RNA) where: Base-Base interactions energy: -147.833 where: short stacking energy: -72.694 Base-Backbone interact. energy: 0.905 local terms energy: -88.071822 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -18.631 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: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -241.884384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.884384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.884384 (E_RNA) where: Base-Base interactions energy: -155.170 where: short stacking energy: -67.924 Base-Backbone interact. energy: -0.913 local terms energy: -85.800877 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -21.014 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: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -123.189230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.189230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.189230 (E_RNA) where: Base-Base interactions energy: -53.353 where: short stacking energy: -48.481 Base-Backbone interact. energy: -0.117 local terms energy: -69.719482 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -8.579 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: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -118.263235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.263235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.263235 (E_RNA) where: Base-Base interactions energy: -46.097 where: short stacking energy: -37.065 Base-Backbone interact. energy: -1.201 local terms energy: -70.965539 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -4.611 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: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -102.434777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.434777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.434777 (E_RNA) where: Base-Base interactions energy: -43.184 where: short stacking energy: -40.195 Base-Backbone interact. energy: -0.795 local terms energy: -58.455559 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -6.644 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -4.823 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: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -94.763801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.763801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.763801 (E_RNA) where: Base-Base interactions energy: -30.004 where: short stacking energy: -28.910 Base-Backbone interact. energy: -0.018 local terms energy: -64.742259 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -8.812 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: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -113.620912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.620912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.620912 (E_RNA) where: Base-Base interactions energy: -51.922 where: short stacking energy: -35.370 Base-Backbone interact. energy: -0.584 local terms energy: -61.114865 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -9.644 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: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -102.035788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.035788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.035788 (E_RNA) where: Base-Base interactions energy: -48.967 where: short stacking energy: -30.791 Base-Backbone interact. energy: -0.176 local terms energy: -52.892384 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -266.757537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.757537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.757537 (E_RNA) where: Base-Base interactions energy: -176.134 where: short stacking energy: -82.489 Base-Backbone interact. energy: -0.154 local terms energy: -90.469938 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -21.653 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: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -262.029831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.029831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.029831 (E_RNA) where: Base-Base interactions energy: -175.089 where: short stacking energy: -73.576 Base-Backbone interact. energy: -0.600 local terms energy: -86.341062 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -12.010 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: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -237.429234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.429234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.429234 (E_RNA) where: Base-Base interactions energy: -153.676 where: short stacking energy: -77.964 Base-Backbone interact. energy: -0.003 local terms energy: -83.749462 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -23.727 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: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -238.382134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.382134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.382134 (E_RNA) where: Base-Base interactions energy: -152.427 where: short stacking energy: -69.169 Base-Backbone interact. energy: -0.156 local terms energy: -85.799310 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -20.226 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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -116.683133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.683133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.683133 (E_RNA) where: Base-Base interactions energy: -54.349 where: short stacking energy: -40.999 Base-Backbone interact. energy: -0.330 local terms energy: -62.003455 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -118.825552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.825552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.825552 (E_RNA) where: Base-Base interactions energy: -62.612 where: short stacking energy: -32.881 Base-Backbone interact. energy: 0.294 local terms energy: -56.506818 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -9.821 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -101.252039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.252039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.252039 (E_RNA) where: Base-Base interactions energy: -49.491 where: short stacking energy: -32.442 Base-Backbone interact. energy: -0.899 local terms energy: -50.862428 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -115.509041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.509041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.509041 (E_RNA) where: Base-Base interactions energy: -47.950 where: short stacking energy: -47.950 Base-Backbone interact. energy: 0.875 local terms energy: -68.434542 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -14.902 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: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -109.629283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.629283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.629283 (E_RNA) where: Base-Base interactions energy: -34.452 where: short stacking energy: -29.244 Base-Backbone interact. energy: -0.682 local terms energy: -74.495154 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.372 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: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -91.148433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.148433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.148433 (E_RNA) where: Base-Base interactions energy: -32.009 where: short stacking energy: -11.924 Base-Backbone interact. energy: 0.308 local terms energy: -59.446939 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: 5.603 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: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -267.252104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.252104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.252104 (E_RNA) where: Base-Base interactions energy: -178.695 where: short stacking energy: -86.855 Base-Backbone interact. energy: -0.002 local terms energy: -88.555669 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -20.994 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: 211 Temperature: 0.950000 Total energy: -268.661425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.661425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.661425 (E_RNA) where: Base-Base interactions energy: -180.120 where: short stacking energy: -74.779 Base-Backbone interact. energy: 1.521 local terms energy: -90.062504 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -22.717 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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -250.015525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.015525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.015525 (E_RNA) where: Base-Base interactions energy: -157.420 where: short stacking energy: -78.780 Base-Backbone interact. energy: -0.388 local terms energy: -92.207860 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -24.897 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -223.290306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.290306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.290306 (E_RNA) where: Base-Base interactions energy: -149.846 where: short stacking energy: -56.364 Base-Backbone interact. energy: 0.027 local terms energy: -73.471907 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -17.920 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: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -131.593598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.593598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.593598 (E_RNA) where: Base-Base interactions energy: -60.492 where: short stacking energy: -39.174 Base-Backbone interact. energy: -0.131 local terms energy: -70.970928 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: 1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -111.437094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.437094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.437094 (E_RNA) where: Base-Base interactions energy: -51.789 where: short stacking energy: -48.272 Base-Backbone interact. energy: -0.045 local terms energy: -59.603012 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -7.847 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: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -121.214350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.214350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.214350 (E_RNA) where: Base-Base interactions energy: -52.998 where: short stacking energy: -40.629 Base-Backbone interact. energy: -0.141 local terms energy: -68.075763 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -6.619 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: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -111.866211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.866211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.866211 (E_RNA) where: Base-Base interactions energy: -63.800 where: short stacking energy: -32.739 Base-Backbone interact. energy: -0.336 local terms energy: -47.730361 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -9.895 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: 0.924 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: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -85.197686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.197686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.197686 (E_RNA) where: Base-Base interactions energy: -36.257 where: short stacking energy: -27.493 Base-Backbone interact. energy: -0.145 local terms energy: -48.795384 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: 2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -80.185212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.185212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.185212 (E_RNA) where: Base-Base interactions energy: -29.123 where: short stacking energy: -20.599 Base-Backbone interact. energy: -2.006 local terms energy: -49.056788 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: 2.105 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: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -276.303980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.303980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.303980 (E_RNA) where: Base-Base interactions energy: -185.939 where: short stacking energy: -80.122 Base-Backbone interact. energy: -0.739 local terms energy: -89.626150 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -262.409699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.409699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.409699 (E_RNA) where: Base-Base interactions energy: -179.252 where: short stacking energy: -74.243 Base-Backbone interact. energy: -0.041 local terms energy: -83.116571 where: bonds (distance) C4'-P energy: -10.694 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -242.891883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.891883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.891883 (E_RNA) where: Base-Base interactions energy: -166.048 where: short stacking energy: -76.920 Base-Backbone interact. energy: -0.018 local terms energy: -76.826399 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -19.820 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -229.018494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.018494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.018494 (E_RNA) where: Base-Base interactions energy: -150.536 where: short stacking energy: -71.448 Base-Backbone interact. energy: -0.081 local terms energy: -78.401232 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -142.615336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.615336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.615336 (E_RNA) where: Base-Base interactions energy: -79.220 where: short stacking energy: -40.640 Base-Backbone interact. energy: -0.309 local terms energy: -63.086584 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -9.644 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: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -115.213851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.213851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.213851 (E_RNA) where: Base-Base interactions energy: -51.643 where: short stacking energy: -50.954 Base-Backbone interact. energy: -0.266 local terms energy: -63.305189 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -6.337 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: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -97.840864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.840864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.840864 (E_RNA) where: Base-Base interactions energy: -40.944 where: short stacking energy: -23.615 Base-Backbone interact. energy: 0.150 local terms energy: -57.046688 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -0.439 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: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -108.414463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.414463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.414463 (E_RNA) where: Base-Base interactions energy: -40.769 where: short stacking energy: -38.594 Base-Backbone interact. energy: -0.210 local terms energy: -67.434903 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -10.000 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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -91.411292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.411292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.411292 (E_RNA) where: Base-Base interactions energy: -32.370 where: short stacking energy: -26.158 Base-Backbone interact. energy: 0.118 local terms energy: -59.158710 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -2.584 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: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -89.204232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.204232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.204232 (E_RNA) where: Base-Base interactions energy: -34.859 where: short stacking energy: -31.395 Base-Backbone interact. energy: -0.095 local terms energy: -54.249958 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -9.745 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -4.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -277.269616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.269616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.269616 (E_RNA) where: Base-Base interactions energy: -181.962 where: short stacking energy: -79.953 Base-Backbone interact. energy: -0.637 local terms energy: -94.670272 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -23.743 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: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -253.465405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.465405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.465405 (E_RNA) where: Base-Base interactions energy: -173.424 where: short stacking energy: -75.014 Base-Backbone interact. energy: 0.317 local terms energy: -80.358614 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -19.611 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: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -232.719809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.719809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.719809 (E_RNA) where: Base-Base interactions energy: -142.596 where: short stacking energy: -63.507 Base-Backbone interact. energy: 0.340 local terms energy: -90.463862 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -23.649 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: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -219.684821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.684821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.684821 (E_RNA) where: Base-Base interactions energy: -138.809 where: short stacking energy: -66.041 Base-Backbone interact. energy: -0.033 local terms energy: -80.843202 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -15.533 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: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -160.287816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.287816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.287816 (E_RNA) where: Base-Base interactions energy: -80.780 where: short stacking energy: -54.896 Base-Backbone interact. energy: -1.032 local terms energy: -78.475711 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -10.791 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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -112.893172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.893172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893172 (E_RNA) where: Base-Base interactions energy: -47.962 where: short stacking energy: -47.236 Base-Backbone interact. energy: 0.448 local terms energy: -65.379296 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -10.818 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: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -110.318079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.318079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.318079 (E_RNA) where: Base-Base interactions energy: -48.511 where: short stacking energy: -44.091 Base-Backbone interact. energy: -0.020 local terms energy: -61.786964 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -5.651 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -111.925788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.925788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.925788 (E_RNA) where: Base-Base interactions energy: -44.180 where: short stacking energy: -35.802 Base-Backbone interact. energy: 1.762 local terms energy: -69.508067 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -9.898 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: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -104.609907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.609907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.609907 (E_RNA) where: Base-Base interactions energy: -38.954 where: short stacking energy: -38.954 Base-Backbone interact. energy: -0.102 local terms energy: -65.553826 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -7.056 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: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -90.433151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.433151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.433151 (E_RNA) where: Base-Base interactions energy: -30.414 where: short stacking energy: -28.529 Base-Backbone interact. energy: 0.189 local terms energy: -60.207782 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -3.399 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: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -276.764852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.764852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.764852 (E_RNA) where: Base-Base interactions energy: -187.357 where: short stacking energy: -76.120 Base-Backbone interact. energy: 1.018 local terms energy: -90.425174 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -22.346 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: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -266.868386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.868386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.868386 (E_RNA) where: Base-Base interactions energy: -170.775 where: short stacking energy: -77.223 Base-Backbone interact. energy: -0.042 local terms energy: -96.052131 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -24.857 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -244.840234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.840234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.840234 (E_RNA) where: Base-Base interactions energy: -153.026 where: short stacking energy: -63.690 Base-Backbone interact. energy: -0.027 local terms energy: -91.787430 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -206.350256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.350256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.350256 (E_RNA) where: Base-Base interactions energy: -120.462 where: short stacking energy: -67.839 Base-Backbone interact. energy: -0.005 local terms energy: -85.883311 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -24.189 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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -128.415003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.415003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.415003 (E_RNA) where: Base-Base interactions energy: -61.618 where: short stacking energy: -40.344 Base-Backbone interact. energy: -0.327 local terms energy: -66.470472 where: bonds (distance) C4'-P energy: -11.290 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -143.439659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.439659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.439659 (E_RNA) where: Base-Base interactions energy: -76.263 where: short stacking energy: -38.137 Base-Backbone interact. energy: 0.326 local terms energy: -67.502099 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -97.498210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.498210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.498210 (E_RNA) where: Base-Base interactions energy: -37.681 where: short stacking energy: -25.125 Base-Backbone interact. energy: -0.134 local terms energy: -59.683046 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -0.591 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: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -98.132370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.132370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.132370 (E_RNA) where: Base-Base interactions energy: -35.485 where: short stacking energy: -33.450 Base-Backbone interact. energy: -0.734 local terms energy: -61.913678 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -87.824348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.824348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.824348 (E_RNA) where: Base-Base interactions energy: -27.978 where: short stacking energy: -16.142 Base-Backbone interact. energy: -0.804 local terms energy: -59.042201 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -81.386349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.386349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.386349 (E_RNA) where: Base-Base interactions energy: -21.261 where: short stacking energy: -7.592 Base-Backbone interact. energy: -1.294 local terms energy: -58.831617 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: 6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -278.409834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.409834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.409834 (E_RNA) where: Base-Base interactions energy: -190.966 where: short stacking energy: -71.413 Base-Backbone interact. energy: -1.336 local terms energy: -86.107336 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -240.644167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.644167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.644167 (E_RNA) where: Base-Base interactions energy: -156.680 where: short stacking energy: -71.856 Base-Backbone interact. energy: -0.859 local terms energy: -83.105336 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -22.166 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: 215 Temperature: 1.000000 Total energy: -251.299111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.299111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.299111 (E_RNA) where: Base-Base interactions energy: -163.127 where: short stacking energy: -73.910 Base-Backbone interact. energy: -0.240 local terms energy: -87.931582 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -22.708 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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -207.950252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.950252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.950252 (E_RNA) where: Base-Base interactions energy: -125.102 where: short stacking energy: -69.329 Base-Backbone interact. energy: 0.864 local terms energy: -83.712379 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -20.078 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: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -126.855535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.855535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.855535 (E_RNA) where: Base-Base interactions energy: -49.745 where: short stacking energy: -46.920 Base-Backbone interact. energy: -0.043 local terms energy: -77.066935 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -14.298 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: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -140.705607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.705607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.705607 (E_RNA) where: Base-Base interactions energy: -68.062 where: short stacking energy: -35.491 Base-Backbone interact. energy: -0.733 local terms energy: -71.910014 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -5.223 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -105.203357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.203357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.203357 (E_RNA) where: Base-Base interactions energy: -41.943 where: short stacking energy: -39.318 Base-Backbone interact. energy: -0.456 local terms energy: -62.803610 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -4.186 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: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -99.194118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.194118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.194118 (E_RNA) where: Base-Base interactions energy: -43.536 where: short stacking energy: -31.376 Base-Backbone interact. energy: -0.346 local terms energy: -55.312837 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -10.104 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -0.366 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: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -94.367291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.367291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.367291 (E_RNA) where: Base-Base interactions energy: -44.085 where: short stacking energy: -30.915 Base-Backbone interact. energy: -0.102 local terms energy: -50.180145 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -8.050 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -0.286 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: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -96.743699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.743699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.743699 (E_RNA) where: Base-Base interactions energy: -32.300 where: short stacking energy: -30.208 Base-Backbone interact. energy: 0.402 local terms energy: -64.845393 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -8.369 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: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -281.192298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.192298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.192298 (E_RNA) where: Base-Base interactions energy: -193.499 where: short stacking energy: -76.358 Base-Backbone interact. energy: -0.337 local terms energy: -87.356564 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -18.411 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: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -256.584488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.584488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.584488 (E_RNA) where: Base-Base interactions energy: -170.334 where: short stacking energy: -77.120 Base-Backbone interact. energy: -1.517 local terms energy: -84.734172 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -17.489 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: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -250.324241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.324241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.324241 (E_RNA) where: Base-Base interactions energy: -164.036 where: short stacking energy: -67.222 Base-Backbone interact. energy: -0.138 local terms energy: -86.149608 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -20.094 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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -221.232020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.232020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.232020 (E_RNA) where: Base-Base interactions energy: -132.971 where: short stacking energy: -71.637 Base-Backbone interact. energy: -0.010 local terms energy: -88.250589 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -117.495423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.495423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.495423 (E_RNA) where: Base-Base interactions energy: -49.163 where: short stacking energy: -41.947 Base-Backbone interact. energy: 0.208 local terms energy: -68.539753 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -8.638 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: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -151.636025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.636025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.636025 (E_RNA) where: Base-Base interactions energy: -82.995 where: short stacking energy: -59.088 Base-Backbone interact. energy: 1.315 local terms energy: -69.956191 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -10.760 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -11.897 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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -98.365895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.365895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.365895 (E_RNA) where: Base-Base interactions energy: -35.003 where: short stacking energy: -32.192 Base-Backbone interact. energy: -1.340 local terms energy: -62.022433 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -2.387 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: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -105.657083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.657083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.657083 (E_RNA) where: Base-Base interactions energy: -43.982 where: short stacking energy: -38.585 Base-Backbone interact. energy: -0.145 local terms energy: -61.530423 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -6.440 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -97.346828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.346828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.346828 (E_RNA) where: Base-Base interactions energy: -35.322 where: short stacking energy: -33.329 Base-Backbone interact. energy: -0.318 local terms energy: -61.706742 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -88.731951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.731951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.731951 (E_RNA) where: Base-Base interactions energy: -35.949 where: short stacking energy: -29.290 Base-Backbone interact. energy: -0.629 local terms energy: -52.154895 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: 3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -273.018780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.018780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.018780 (E_RNA) where: Base-Base interactions energy: -192.381 where: short stacking energy: -68.897 Base-Backbone interact. energy: -0.848 local terms energy: -79.789839 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -19.356 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: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -246.975329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.975329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.975329 (E_RNA) where: Base-Base interactions energy: -169.575 where: short stacking energy: -71.615 Base-Backbone interact. energy: -0.232 local terms energy: -77.168316 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -18.454 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: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -240.305455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.305455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.305455 (E_RNA) where: Base-Base interactions energy: -159.076 where: short stacking energy: -68.217 Base-Backbone interact. energy: -0.965 local terms energy: -80.264543 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -17.836 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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -223.429111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.429111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.429111 (E_RNA) where: Base-Base interactions energy: -141.448 where: short stacking energy: -62.124 Base-Backbone interact. energy: -1.317 local terms energy: -80.663717 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -21.089 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -117.128534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.128534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.128534 (E_RNA) where: Base-Base interactions energy: -47.087 where: short stacking energy: -28.021 Base-Backbone interact. energy: -1.129 local terms energy: -68.912769 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -121.094704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.094704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.094704 (E_RNA) where: Base-Base interactions energy: -57.364 where: short stacking energy: -45.599 Base-Backbone interact. energy: -0.188 local terms energy: -63.542789 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -4.950 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: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -109.256159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.256159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.256159 (E_RNA) where: Base-Base interactions energy: -44.967 where: short stacking energy: -37.842 Base-Backbone interact. energy: -0.770 local terms energy: -63.519303 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -9.120 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: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -85.999970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.999970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.999970 (E_RNA) where: Base-Base interactions energy: -31.092 where: short stacking energy: -23.101 Base-Backbone interact. energy: -0.164 local terms energy: -54.744228 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -6.083 flat angles P-C4'-P energy: -13.484 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: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -92.051762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.051762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.051762 (E_RNA) where: Base-Base interactions energy: -34.928 where: short stacking energy: -18.042 Base-Backbone interact. energy: -0.161 local terms energy: -56.963211 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -3.681 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: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -97.079224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.079224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.079224 (E_RNA) where: Base-Base interactions energy: -36.112 where: short stacking energy: -32.746 Base-Backbone interact. energy: -0.090 local terms energy: -60.877172 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -9.087 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -278.957618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.957618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.957618 (E_RNA) where: Base-Base interactions energy: -197.336 where: short stacking energy: -66.561 Base-Backbone interact. energy: 1.018 local terms energy: -82.640359 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -19.814 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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -223.984847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.984847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.984847 (E_RNA) where: Base-Base interactions energy: -141.852 where: short stacking energy: -63.562 Base-Backbone interact. energy: -0.233 local terms energy: -81.900403 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -16.745 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: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -243.348713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.348713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.348713 (E_RNA) where: Base-Base interactions energy: -160.491 where: short stacking energy: -65.912 Base-Backbone interact. energy: -0.375 local terms energy: -82.482693 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -18.520 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: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -221.423870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.423870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.423870 (E_RNA) where: Base-Base interactions energy: -142.069 where: short stacking energy: -58.749 Base-Backbone interact. energy: -0.396 local terms energy: -78.958764 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -17.566 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -119.554043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.554043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.554043 (E_RNA) where: Base-Base interactions energy: -44.141 where: short stacking energy: -41.253 Base-Backbone interact. energy: -0.990 local terms energy: -74.422626 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -11.777 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -144.912135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.912135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.912135 (E_RNA) where: Base-Base interactions energy: -85.848 where: short stacking energy: -49.429 Base-Backbone interact. energy: -0.228 local terms energy: -58.835865 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -7.809 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -120.877273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.877273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.877273 (E_RNA) where: Base-Base interactions energy: -55.309 where: short stacking energy: -37.142 Base-Backbone interact. energy: -0.146 local terms energy: -65.421876 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -93.827185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.827185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.827185 (E_RNA) where: Base-Base interactions energy: -30.425 where: short stacking energy: -27.468 Base-Backbone interact. energy: -0.330 local terms energy: -63.071620 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -10.552 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -95.036311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.036311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.036311 (E_RNA) where: Base-Base interactions energy: -37.633 where: short stacking energy: -21.998 Base-Backbone interact. energy: 0.415 local terms energy: -57.818487 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: 0.036 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: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -118.684095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.684095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.684095 (E_RNA) where: Base-Base interactions energy: -62.832 where: short stacking energy: -28.349 Base-Backbone interact. energy: -1.330 local terms energy: -54.521502 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -8.201 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -4.494 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: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -280.673745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.673745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.673745 (E_RNA) where: Base-Base interactions energy: -196.940 where: short stacking energy: -70.081 Base-Backbone interact. energy: -0.391 local terms energy: -83.342739 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -18.753 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: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -253.516873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.516873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.516873 (E_RNA) where: Base-Base interactions energy: -159.985 where: short stacking energy: -73.415 Base-Backbone interact. energy: -0.666 local terms energy: -92.865507 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -21.489 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: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -214.997096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.997096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.997096 (E_RNA) where: Base-Base interactions energy: -145.399 where: short stacking energy: -63.850 Base-Backbone interact. energy: -0.027 local terms energy: -69.571295 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -14.578 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: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -244.602178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.602178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.602178 (E_RNA) where: Base-Base interactions energy: -159.229 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.011 local terms energy: -85.361801 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -22.725 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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -112.767510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.767510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.767510 (E_RNA) where: Base-Base interactions energy: -37.679 where: short stacking energy: -37.679 Base-Backbone interact. energy: -0.525 local terms energy: -74.563547 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -9.552 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: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -132.471367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.471367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.471367 (E_RNA) where: Base-Base interactions energy: -68.970 where: short stacking energy: -31.001 Base-Backbone interact. energy: -0.962 local terms energy: -62.538564 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -145.129841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.129841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.129841 (E_RNA) where: Base-Base interactions energy: -79.192 where: short stacking energy: -33.053 Base-Backbone interact. energy: 1.031 local terms energy: -66.968908 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -5.428 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: 219 Temperature: 1.250000 Total energy: -94.637866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.637866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.637866 (E_RNA) where: Base-Base interactions energy: -37.270 where: short stacking energy: -37.270 Base-Backbone interact. energy: -0.516 local terms energy: -56.851425 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -2.560 tors. eta vs tors. theta energy: -6.646 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: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -87.942840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.942840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.942840 (E_RNA) where: Base-Base interactions energy: -31.578 where: short stacking energy: -16.762 Base-Backbone interact. energy: -0.451 local terms energy: -55.914593 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -1.152 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -82.447588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.447588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.447588 (E_RNA) where: Base-Base interactions energy: -24.757 where: short stacking energy: -21.744 Base-Backbone interact. energy: -0.531 local terms energy: -57.158892 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -0.092 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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -251.043732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.043732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.043732 (E_RNA) where: Base-Base interactions energy: -160.177 where: short stacking energy: -73.278 Base-Backbone interact. energy: -0.169 local terms energy: -90.698090 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -22.807 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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -278.360990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.360990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.360990 (E_RNA) where: Base-Base interactions energy: -190.697 where: short stacking energy: -65.657 Base-Backbone interact. energy: 0.025 local terms energy: -87.688580 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -242.402170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.402170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.402170 (E_RNA) where: Base-Base interactions energy: -149.882 where: short stacking energy: -65.140 Base-Backbone interact. energy: -0.008 local terms energy: -92.511838 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -223.030028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.030028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.030028 (E_RNA) where: Base-Base interactions energy: -133.914 where: short stacking energy: -64.298 Base-Backbone interact. energy: -0.195 local terms energy: -88.920822 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -23.968 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -168.545980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.545980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.545980 (E_RNA) where: Base-Base interactions energy: -102.377 where: short stacking energy: -41.941 Base-Backbone interact. energy: -0.293 local terms energy: -65.876427 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -3.738 tors. eta vs tors. theta energy: -12.065 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: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -117.237824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.237824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.237824 (E_RNA) where: Base-Base interactions energy: -53.866 where: short stacking energy: -13.768 Base-Backbone interact. energy: -0.663 local terms energy: -62.707994 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: 2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -148.232988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.232988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.232988 (E_RNA) where: Base-Base interactions energy: -74.048 where: short stacking energy: -44.036 Base-Backbone interact. energy: -0.243 local terms energy: -73.941840 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -11.197 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: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -107.375549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.375549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.375549 (E_RNA) where: Base-Base interactions energy: -42.489 where: short stacking energy: -40.557 Base-Backbone interact. energy: 1.374 local terms energy: -66.260453 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -105.228699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.228699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.228699 (E_RNA) where: Base-Base interactions energy: -40.534 where: short stacking energy: -22.602 Base-Backbone interact. energy: -0.199 local terms energy: -64.495979 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: 3.332 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: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -87.239622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.239622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.239622 (E_RNA) where: Base-Base interactions energy: -39.583 where: short stacking energy: -33.848 Base-Backbone interact. energy: -0.357 local terms energy: -47.299427 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -1.346 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: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -260.626999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.626999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.626999 (E_RNA) where: Base-Base interactions energy: -173.294 where: short stacking energy: -69.290 Base-Backbone interact. energy: -1.247 local terms energy: -86.086512 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -273.029772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.029772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.029772 (E_RNA) where: Base-Base interactions energy: -190.095 where: short stacking energy: -77.357 Base-Backbone interact. energy: -1.435 local terms energy: -81.500472 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -20.155 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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -249.045485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.045485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.045485 (E_RNA) where: Base-Base interactions energy: -161.705 where: short stacking energy: -73.808 Base-Backbone interact. energy: -0.232 local terms energy: -87.108940 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -238.133037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.133037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.133037 (E_RNA) where: Base-Base interactions energy: -158.304 where: short stacking energy: -74.034 Base-Backbone interact. energy: -0.570 local terms energy: -79.259274 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -170.878348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.878348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.878348 (E_RNA) where: Base-Base interactions energy: -92.023 where: short stacking energy: -54.096 Base-Backbone interact. energy: -0.486 local terms energy: -78.369161 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -14.570 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: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -148.977485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.977485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.977485 (E_RNA) where: Base-Base interactions energy: -77.020 where: short stacking energy: -40.411 Base-Backbone interact. energy: -0.038 local terms energy: -71.919146 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -11.224 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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -106.842328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.842328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.842328 (E_RNA) where: Base-Base interactions energy: -43.882 where: short stacking energy: -39.726 Base-Backbone interact. energy: -1.142 local terms energy: -61.818399 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -101.347469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.347469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.347469 (E_RNA) where: Base-Base interactions energy: -36.512 where: short stacking energy: -31.683 Base-Backbone interact. energy: -0.296 local terms energy: -64.539595 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -7.929 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: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -87.448640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.448640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.448640 (E_RNA) where: Base-Base interactions energy: -37.275 where: short stacking energy: -24.802 Base-Backbone interact. energy: -0.022 local terms energy: -50.151883 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: 1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -84.501625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.501625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.501625 (E_RNA) where: Base-Base interactions energy: -31.498 where: short stacking energy: -18.566 Base-Backbone interact. energy: -0.300 local terms energy: -52.703298 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -10.826 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: 0.981 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: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -282.090280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.090280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.090280 (E_RNA) where: Base-Base interactions energy: -194.494 where: short stacking energy: -75.840 Base-Backbone interact. energy: -0.279 local terms energy: -87.317446 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -21.619 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: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -247.971845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.971845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.971845 (E_RNA) where: Base-Base interactions energy: -162.697 where: short stacking energy: -69.547 Base-Backbone interact. energy: -0.353 local terms energy: -84.922196 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -15.991 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: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -244.238901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.238901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.238901 (E_RNA) where: Base-Base interactions energy: -153.148 where: short stacking energy: -78.453 Base-Backbone interact. energy: -0.634 local terms energy: -90.456480 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -24.530 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: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -230.506515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.506515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.506515 (E_RNA) where: Base-Base interactions energy: -136.850 where: short stacking energy: -64.703 Base-Backbone interact. energy: -0.174 local terms energy: -93.482437 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -21.115 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: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -157.158698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.158698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.158698 (E_RNA) where: Base-Base interactions energy: -81.872 where: short stacking energy: -40.291 Base-Backbone interact. energy: 0.696 local terms energy: -75.982698 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -9.220 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: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -156.331742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.331742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.331742 (E_RNA) where: Base-Base interactions energy: -91.154 where: short stacking energy: -46.698 Base-Backbone interact. energy: 0.236 local terms energy: -65.413196 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -6.403 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: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -106.728756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.728756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.728756 (E_RNA) where: Base-Base interactions energy: -47.924 where: short stacking energy: -32.768 Base-Backbone interact. energy: -0.223 local terms energy: -58.581747 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -97.049191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.049191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.049191 (E_RNA) where: Base-Base interactions energy: -43.081 where: short stacking energy: -21.304 Base-Backbone interact. energy: -0.076 local terms energy: -53.891506 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -2.408 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: 222 Temperature: 1.300000 Total energy: -97.551268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.551268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.551268 (E_RNA) where: Base-Base interactions energy: -33.123 where: short stacking energy: -33.123 Base-Backbone interact. energy: -0.129 local terms energy: -64.299302 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -84.183409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.183409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.183409 (E_RNA) where: Base-Base interactions energy: -26.475 where: short stacking energy: -22.055 Base-Backbone interact. energy: -0.583 local terms energy: -57.124975 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -8.879 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: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -278.965030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.965030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.965030 (E_RNA) where: Base-Base interactions energy: -185.684 where: short stacking energy: -79.607 Base-Backbone interact. energy: 1.074 local terms energy: -94.354893 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -22.125 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: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -257.520031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.520031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.520031 (E_RNA) where: Base-Base interactions energy: -165.374 where: short stacking energy: -77.823 Base-Backbone interact. energy: -0.296 local terms energy: -91.850363 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -19.596 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: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -245.637662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.637662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.637662 (E_RNA) where: Base-Base interactions energy: -159.063 where: short stacking energy: -56.991 Base-Backbone interact. energy: 1.447 local terms energy: -88.021348 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -15.323 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: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -233.926699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.926699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.926699 (E_RNA) where: Base-Base interactions energy: -159.471 where: short stacking energy: -70.413 Base-Backbone interact. energy: -0.009 local terms energy: -74.446521 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -19.775 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: 223 Temperature: 1.100000 Total energy: -145.269941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.269941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.269941 (E_RNA) where: Base-Base interactions energy: -72.768 where: short stacking energy: -49.331 Base-Backbone interact. energy: -0.292 local terms energy: -72.209835 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -9.359 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: 223 Temperature: 1.150000 Total energy: -145.435807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.435807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.435807 (E_RNA) where: Base-Base interactions energy: -73.971 where: short stacking energy: -39.295 Base-Backbone interact. energy: -0.184 local terms energy: -71.280839 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -7.339 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: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -107.577285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.577285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.577285 (E_RNA) where: Base-Base interactions energy: -47.283 where: short stacking energy: -35.351 Base-Backbone interact. energy: -0.133 local terms energy: -60.161832 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -7.947 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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -94.888689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.888689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.888689 (E_RNA) where: Base-Base interactions energy: -34.919 where: short stacking energy: -34.919 Base-Backbone interact. energy: -0.163 local terms energy: -59.807130 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -3.239 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: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -95.604953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.604953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.604953 (E_RNA) where: Base-Base interactions energy: -35.541 where: short stacking energy: -28.015 Base-Backbone interact. energy: 0.443 local terms energy: -60.507427 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -80.435806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.435806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.435806 (E_RNA) where: Base-Base interactions energy: -22.826 where: short stacking energy: -22.826 Base-Backbone interact. energy: -1.119 local terms energy: -56.490797 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: 2.153 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: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -264.004283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.004283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.004283 (E_RNA) where: Base-Base interactions energy: -170.090 where: short stacking energy: -81.811 Base-Backbone interact. energy: 0.246 local terms energy: -94.160715 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -22.897 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: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -259.628534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.628534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.628534 (E_RNA) where: Base-Base interactions energy: -165.668 where: short stacking energy: -78.055 Base-Backbone interact. energy: -0.542 local terms energy: -93.418896 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -24.132 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: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -240.733392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.733392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.733392 (E_RNA) where: Base-Base interactions energy: -158.494 where: short stacking energy: -67.854 Base-Backbone interact. energy: -1.165 local terms energy: -81.074040 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -17.952 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: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -241.774081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.774081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.774081 (E_RNA) where: Base-Base interactions energy: -164.786 where: short stacking energy: -66.713 Base-Backbone interact. energy: -0.039 local terms energy: -76.949438 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -18.224 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: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -145.124836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.124836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.124836 (E_RNA) where: Base-Base interactions energy: -75.277 where: short stacking energy: -46.052 Base-Backbone interact. energy: -0.399 local terms energy: -69.448381 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -142.257552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.257552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.257552 (E_RNA) where: Base-Base interactions energy: -77.448 where: short stacking energy: -44.391 Base-Backbone interact. energy: 0.313 local terms energy: -65.122689 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -12.634 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: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -111.617057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.617057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.617057 (E_RNA) where: Base-Base interactions energy: -52.772 where: short stacking energy: -34.924 Base-Backbone interact. energy: 0.213 local terms energy: -59.057938 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -5.588 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -9.166 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: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -95.734624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.734624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.734624 (E_RNA) where: Base-Base interactions energy: -41.617 where: short stacking energy: -25.585 Base-Backbone interact. energy: -0.115 local terms energy: -54.003059 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: 1.914 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: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -90.775511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.775511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.775511 (E_RNA) where: Base-Base interactions energy: -24.441 where: short stacking energy: -23.473 Base-Backbone interact. energy: -0.110 local terms energy: -66.223868 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -4.631 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: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -87.359974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.359974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.359974 (E_RNA) where: Base-Base interactions energy: -34.030 where: short stacking energy: -25.274 Base-Backbone interact. energy: -0.330 local terms energy: -52.999714 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -3.324 tors. eta vs tors. theta energy: -5.449 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: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -257.570718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.570718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.570718 (E_RNA) where: Base-Base interactions energy: -169.539 where: short stacking energy: -74.985 Base-Backbone interact. energy: -1.013 local terms energy: -87.018212 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -267.757715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.757715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.757715 (E_RNA) where: Base-Base interactions energy: -179.158 where: short stacking energy: -77.547 Base-Backbone interact. energy: -0.350 local terms energy: -88.249025 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -241.948597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.948597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.948597 (E_RNA) where: Base-Base interactions energy: -152.383 where: short stacking energy: -67.356 Base-Backbone interact. energy: -0.070 local terms energy: -89.495444 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -226.541551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.541551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.541551 (E_RNA) where: Base-Base interactions energy: -137.527 where: short stacking energy: -66.405 Base-Backbone interact. energy: -1.009 local terms energy: -88.006087 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -20.366 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: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -160.601694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.601694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.601694 (E_RNA) where: Base-Base interactions energy: -91.037 where: short stacking energy: -51.200 Base-Backbone interact. energy: -0.556 local terms energy: -69.008785 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -9.773 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: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -146.796066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.796066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.796066 (E_RNA) where: Base-Base interactions energy: -83.498 where: short stacking energy: -40.578 Base-Backbone interact. energy: -0.384 local terms energy: -62.913710 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -5.432 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -106.768346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.768346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.768346 (E_RNA) where: Base-Base interactions energy: -45.190 where: short stacking energy: -35.466 Base-Backbone interact. energy: -0.201 local terms energy: -61.376677 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: -3.823 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -95.515346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.515346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.515346 (E_RNA) where: Base-Base interactions energy: -33.384 where: short stacking energy: -24.865 Base-Backbone interact. energy: -0.594 local terms energy: -61.536918 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -10.427 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: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -98.876953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.876953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.876953 (E_RNA) where: Base-Base interactions energy: -36.025 where: short stacking energy: -35.435 Base-Backbone interact. energy: 0.561 local terms energy: -63.412350 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -10.505 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: 225 Temperature: 1.350000 Total energy: -83.703332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.703332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.703332 (E_RNA) where: Base-Base interactions energy: -21.424 where: short stacking energy: -21.424 Base-Backbone interact. energy: -0.220 local terms energy: -62.059681 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -263.991782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.991782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.991782 (E_RNA) where: Base-Base interactions energy: -172.312 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.250 local terms energy: -91.430115 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -20.635 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: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -257.313368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.313368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.313368 (E_RNA) where: Base-Base interactions energy: -174.536 where: short stacking energy: -82.757 Base-Backbone interact. energy: -0.281 local terms energy: -82.497005 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -21.254 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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -252.778014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.778014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.778014 (E_RNA) where: Base-Base interactions energy: -159.788 where: short stacking energy: -73.330 Base-Backbone interact. energy: -0.836 local terms energy: -92.154020 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -20.886 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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -219.402814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.402814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.402814 (E_RNA) where: Base-Base interactions energy: -154.369 where: short stacking energy: -67.991 Base-Backbone interact. energy: -0.081 local terms energy: -64.953179 where: bonds (distance) C4'-P energy: -7.842 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -136.313761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.313761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.313761 (E_RNA) where: Base-Base interactions energy: -77.032 where: short stacking energy: -50.835 Base-Backbone interact. energy: -0.079 local terms energy: -59.203395 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -162.923026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.923026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.923026 (E_RNA) where: Base-Base interactions energy: -91.061 where: short stacking energy: -57.103 Base-Backbone interact. energy: -0.192 local terms energy: -71.670158 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -13.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -101.855767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.855767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.855767 (E_RNA) where: Base-Base interactions energy: -35.192 where: short stacking energy: -31.648 Base-Backbone interact. energy: -0.224 local terms energy: -66.439516 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -6.132 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: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -93.608497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.608497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.608497 (E_RNA) where: Base-Base interactions energy: -38.193 where: short stacking energy: -34.132 Base-Backbone interact. energy: 0.554 local terms energy: -55.969907 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -2.222 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: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -89.546421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.546421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.546421 (E_RNA) where: Base-Base interactions energy: -37.801 where: short stacking energy: -20.905 Base-Backbone interact. energy: -0.268 local terms energy: -51.476672 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: 2.006 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: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -103.467267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.467267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.467267 (E_RNA) where: Base-Base interactions energy: -56.524 where: short stacking energy: -21.228 Base-Backbone interact. energy: -0.572 local terms energy: -46.371096 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -3.934 tors. eta vs tors. theta energy: 1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -269.669503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.669503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.669503 (E_RNA) where: Base-Base interactions energy: -178.009 where: short stacking energy: -81.806 Base-Backbone interact. energy: -0.319 local terms energy: -91.341590 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -24.994 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: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -258.072368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.072368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.072368 (E_RNA) where: Base-Base interactions energy: -168.678 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.208 local terms energy: -89.186636 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -23.640 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: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -239.961295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.961295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.961295 (E_RNA) where: Base-Base interactions energy: -155.015 where: short stacking energy: -77.917 Base-Backbone interact. energy: -0.017 local terms energy: -84.930155 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -25.054 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: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -213.329610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.329610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.329610 (E_RNA) where: Base-Base interactions energy: -129.914 where: short stacking energy: -63.355 Base-Backbone interact. energy: -0.134 local terms energy: -83.281112 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -156.902507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.902507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.902507 (E_RNA) where: Base-Base interactions energy: -81.156 where: short stacking energy: -53.402 Base-Backbone interact. energy: -0.246 local terms energy: -75.500062 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -13.718 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: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -105.978608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.978608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.978608 (E_RNA) where: Base-Base interactions energy: -33.083 where: short stacking energy: -29.839 Base-Backbone interact. energy: -0.041 local terms energy: -72.854359 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -3.418 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: 227 Temperature: 1.200000 Total energy: -122.668963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.668963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.668963 (E_RNA) where: Base-Base interactions energy: -63.203 where: short stacking energy: -32.275 Base-Backbone interact. energy: -1.166 local terms energy: -58.300312 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -1.696 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: 227 Temperature: 1.250000 Total energy: -102.676230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.676230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.676230 (E_RNA) where: Base-Base interactions energy: -40.247 where: short stacking energy: -37.138 Base-Backbone interact. energy: -0.113 local terms energy: -62.315794 where: bonds (distance) C4'-P energy: -10.288 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -7.193 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -91.898360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.898360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.898360 (E_RNA) where: Base-Base interactions energy: -32.017 where: short stacking energy: -29.226 Base-Backbone interact. energy: 0.088 local terms energy: -59.969790 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -7.027 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: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -83.090678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.090678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.090678 (E_RNA) where: Base-Base interactions energy: -25.849 where: short stacking energy: -18.984 Base-Backbone interact. energy: -0.419 local terms energy: -56.822938 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -259.092956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.092956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.092956 (E_RNA) where: Base-Base interactions energy: -170.377 where: short stacking energy: -73.464 Base-Backbone interact. energy: -0.341 local terms energy: -88.374807 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -20.521 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -254.796016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.796016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.796016 (E_RNA) where: Base-Base interactions energy: -170.592 where: short stacking energy: -68.742 Base-Backbone interact. energy: -0.189 local terms energy: -84.015635 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -20.686 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: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -214.739458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.739458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.739458 (E_RNA) where: Base-Base interactions energy: -130.596 where: short stacking energy: -62.167 Base-Backbone interact. energy: -1.479 local terms energy: -82.664903 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -17.420 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: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -222.739967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.739967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.739967 (E_RNA) where: Base-Base interactions energy: -141.494 where: short stacking energy: -74.421 Base-Backbone interact. energy: -0.004 local terms energy: -81.241924 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -21.461 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: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -153.686947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.686947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.686947 (E_RNA) where: Base-Base interactions energy: -86.820 where: short stacking energy: -50.139 Base-Backbone interact. energy: -0.948 local terms energy: -65.919592 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -118.734192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.734192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.734192 (E_RNA) where: Base-Base interactions energy: -41.783 where: short stacking energy: -41.783 Base-Backbone interact. energy: 0.410 local terms energy: -77.361415 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -10.780 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -126.726022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.726022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.726022 (E_RNA) where: Base-Base interactions energy: -68.364 where: short stacking energy: -36.556 Base-Backbone interact. energy: 0.623 local terms energy: -58.985878 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -104.835844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.835844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.835844 (E_RNA) where: Base-Base interactions energy: -42.572 where: short stacking energy: -21.184 Base-Backbone interact. energy: -0.580 local terms energy: -61.683858 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -102.154881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.154881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.154881 (E_RNA) where: Base-Base interactions energy: -45.083 where: short stacking energy: -28.388 Base-Backbone interact. energy: -0.667 local terms energy: -56.405480 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -84.825570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.825570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.825570 (E_RNA) where: Base-Base interactions energy: -32.817 where: short stacking energy: -27.921 Base-Backbone interact. energy: -0.742 local terms energy: -51.267155 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -3.980 tors. eta vs tors. theta energy: -0.655 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: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -271.021191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.021191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.021191 (E_RNA) where: Base-Base interactions energy: -178.159 where: short stacking energy: -74.136 Base-Backbone interact. energy: -0.734 local terms energy: -92.127453 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -22.469 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: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -227.863221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.863221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.863221 (E_RNA) where: Base-Base interactions energy: -145.984 where: short stacking energy: -68.837 Base-Backbone interact. energy: -0.004 local terms energy: -81.875331 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -15.572 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: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -241.941549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.941549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.941549 (E_RNA) where: Base-Base interactions energy: -161.963 where: short stacking energy: -68.267 Base-Backbone interact. energy: -0.158 local terms energy: -79.819686 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -229.432485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.432485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.432485 (E_RNA) where: Base-Base interactions energy: -150.864 where: short stacking energy: -62.004 Base-Backbone interact. energy: -0.808 local terms energy: -77.760337 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -13.096 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: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -162.786539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.786539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.786539 (E_RNA) where: Base-Base interactions energy: -87.167 where: short stacking energy: -51.737 Base-Backbone interact. energy: -0.387 local terms energy: -75.232893 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -11.336 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: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -173.788507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.788507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.788507 (E_RNA) where: Base-Base interactions energy: -97.402 where: short stacking energy: -47.665 Base-Backbone interact. energy: -0.759 local terms energy: -75.627265 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -12.692 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: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -101.725013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.725013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.725013 (E_RNA) where: Base-Base interactions energy: -31.566 where: short stacking energy: -29.960 Base-Backbone interact. energy: -0.104 local terms energy: -70.055005 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -7.651 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: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -106.155398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.155398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.155398 (E_RNA) where: Base-Base interactions energy: -41.406 where: short stacking energy: -37.236 Base-Backbone interact. energy: -0.003 local terms energy: -64.747152 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -6.601 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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -95.599609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.599609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.599609 (E_RNA) where: Base-Base interactions energy: -32.787 where: short stacking energy: -28.008 Base-Backbone interact. energy: 0.043 local terms energy: -62.855358 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -12.166 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -90.716019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.716019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.716019 (E_RNA) where: Base-Base interactions energy: -39.983 where: short stacking energy: -30.734 Base-Backbone interact. energy: -0.191 local terms energy: -50.542123 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: 1.705 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: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -268.583732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.583732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.583732 (E_RNA) where: Base-Base interactions energy: -177.046 where: short stacking energy: -78.269 Base-Backbone interact. energy: 1.473 local terms energy: -93.011244 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -234.016156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.016156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.016156 (E_RNA) where: Base-Base interactions energy: -147.872 where: short stacking energy: -76.157 Base-Backbone interact. energy: -0.003 local terms energy: -86.141424 where: bonds (distance) C4'-P energy: -10.241 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -25.851 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: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -240.522153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.522153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.522153 (E_RNA) where: Base-Base interactions energy: -162.140 where: short stacking energy: -66.524 Base-Backbone interact. energy: 0.276 local terms energy: -78.658420 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -11.979 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -219.902905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.902905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.902905 (E_RNA) where: Base-Base interactions energy: -138.605 where: short stacking energy: -64.158 Base-Backbone interact. energy: 0.395 local terms energy: -81.692951 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -197.349456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.349456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.349456 (E_RNA) where: Base-Base interactions energy: -116.625 where: short stacking energy: -58.700 Base-Backbone interact. energy: -0.404 local terms energy: -80.321024 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -12.136 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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -139.695438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.695438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.695438 (E_RNA) where: Base-Base interactions energy: -70.240 where: short stacking energy: -33.687 Base-Backbone interact. energy: -0.205 local terms energy: -69.251018 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -2.946 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -100.807751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.807751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.807751 (E_RNA) where: Base-Base interactions energy: -42.124 where: short stacking energy: -38.019 Base-Backbone interact. energy: -0.144 local terms energy: -58.540158 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -1.707 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: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -97.544434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.544434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.544434 (E_RNA) where: Base-Base interactions energy: -39.719 where: short stacking energy: -29.422 Base-Backbone interact. energy: 1.248 local terms energy: -59.073100 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -3.988 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: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -107.272218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.272218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.272218 (E_RNA) where: Base-Base interactions energy: -50.743 where: short stacking energy: -28.508 Base-Backbone interact. energy: -1.357 local terms energy: -55.172929 where: bonds (distance) C4'-P energy: -10.233 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -85.725114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.725114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.725114 (E_RNA) where: Base-Base interactions energy: -26.260 where: short stacking energy: -20.010 Base-Backbone interact. energy: -0.695 local terms energy: -58.769962 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: 3.592 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: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -265.961105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.961105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.961105 (E_RNA) where: Base-Base interactions energy: -163.575 where: short stacking energy: -79.973 Base-Backbone interact. energy: -1.668 local terms energy: -100.717954 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -24.617 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -240.520619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.520619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.520619 (E_RNA) where: Base-Base interactions energy: -160.265 where: short stacking energy: -65.177 Base-Backbone interact. energy: -0.282 local terms energy: -79.974166 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -17.130 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: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -228.692366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.692366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.692366 (E_RNA) where: Base-Base interactions energy: -137.336 where: short stacking energy: -68.182 Base-Backbone interact. energy: -0.015 local terms energy: -91.341462 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -11.925 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: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -226.421439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.421439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.421439 (E_RNA) where: Base-Base interactions energy: -156.371 where: short stacking energy: -67.176 Base-Backbone interact. energy: -1.044 local terms energy: -69.006753 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -174.187231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.187231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.187231 (E_RNA) where: Base-Base interactions energy: -109.670 where: short stacking energy: -58.225 Base-Backbone interact. energy: -0.434 local terms energy: -64.083000 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -2.380 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -139.537618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.537618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.537618 (E_RNA) where: Base-Base interactions energy: -70.779 where: short stacking energy: -33.331 Base-Backbone interact. energy: -0.518 local terms energy: -68.239967 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -2.550 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -123.507019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.507019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.507019 (E_RNA) where: Base-Base interactions energy: -55.452 where: short stacking energy: -45.096 Base-Backbone interact. energy: -0.212 local terms energy: -67.843103 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -96.424066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.424066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.424066 (E_RNA) where: Base-Base interactions energy: -48.259 where: short stacking energy: -25.352 Base-Backbone interact. energy: -0.230 local terms energy: -47.935443 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -9.790 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: 2.514 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -93.860522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.860522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.860522 (E_RNA) where: Base-Base interactions energy: -34.799 where: short stacking energy: -28.517 Base-Backbone interact. energy: -0.089 local terms energy: -58.972859 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -90.389851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.389851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.389851 (E_RNA) where: Base-Base interactions energy: -24.826 where: short stacking energy: -24.285 Base-Backbone interact. energy: 0.465 local terms energy: -66.029065 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -266.281890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.281890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.281890 (E_RNA) where: Base-Base interactions energy: -178.518 where: short stacking energy: -74.859 Base-Backbone interact. energy: -0.470 local terms energy: -87.294142 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -12.307 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: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -242.992957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.992957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.992957 (E_RNA) where: Base-Base interactions energy: -158.323 where: short stacking energy: -68.136 Base-Backbone interact. energy: -0.462 local terms energy: -84.208053 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -250.017491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.017491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.017491 (E_RNA) where: Base-Base interactions energy: -173.106 where: short stacking energy: -78.760 Base-Backbone interact. energy: -1.137 local terms energy: -75.774346 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -15.321 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: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -226.937255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.937255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.937255 (E_RNA) where: Base-Base interactions energy: -144.558 where: short stacking energy: -65.436 Base-Backbone interact. energy: -0.414 local terms energy: -81.964934 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -14.503 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: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -143.129596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.129596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.129596 (E_RNA) where: Base-Base interactions energy: -80.693 where: short stacking energy: -41.487 Base-Backbone interact. energy: -0.008 local terms energy: -62.428504 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -4.382 tors. eta vs tors. theta energy: -8.724 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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -189.629794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.629794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.629794 (E_RNA) where: Base-Base interactions energy: -118.227 where: short stacking energy: -68.541 Base-Backbone interact. energy: -0.034 local terms energy: -71.369445 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -13.327 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: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -103.017840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.017840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.017840 (E_RNA) where: Base-Base interactions energy: -48.403 where: short stacking energy: -34.867 Base-Backbone interact. energy: 1.421 local terms energy: -56.036112 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -1.497 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: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -95.706787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.706787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.706787 (E_RNA) where: Base-Base interactions energy: -32.726 where: short stacking energy: -23.559 Base-Backbone interact. energy: -0.088 local terms energy: -62.893151 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: 0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -90.879446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.879446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.879446 (E_RNA) where: Base-Base interactions energy: -30.504 where: short stacking energy: -26.943 Base-Backbone interact. energy: -1.351 local terms energy: -59.025055 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -0.818 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: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -92.982600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.982600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.982600 (E_RNA) where: Base-Base interactions energy: -37.249 where: short stacking energy: -36.088 Base-Backbone interact. energy: -0.038 local terms energy: -55.695583 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -3.471 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: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -276.647617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.647617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.647617 (E_RNA) where: Base-Base interactions energy: -189.256 where: short stacking energy: -75.046 Base-Backbone interact. energy: -0.558 local terms energy: -86.833094 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -23.484 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -259.420574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.420574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.420574 (E_RNA) where: Base-Base interactions energy: -175.880 where: short stacking energy: -69.871 Base-Backbone interact. energy: -0.120 local terms energy: -83.420054 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -19.522 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: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -239.131314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.131314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.131314 (E_RNA) where: Base-Base interactions energy: -154.604 where: short stacking energy: -62.148 Base-Backbone interact. energy: -0.871 local terms energy: -83.656572 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -19.177 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -221.115596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.115596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.115596 (E_RNA) where: Base-Base interactions energy: -138.701 where: short stacking energy: -61.739 Base-Backbone interact. energy: -0.263 local terms energy: -82.151701 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -14.489 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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -174.307859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.307859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.307859 (E_RNA) where: Base-Base interactions energy: -90.453 where: short stacking energy: -55.266 Base-Backbone interact. energy: -0.865 local terms energy: -82.989299 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -191.030211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.030211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.030211 (E_RNA) where: Base-Base interactions energy: -116.086 where: short stacking energy: -61.893 Base-Backbone interact. energy: -0.560 local terms energy: -74.384000 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -15.695 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: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -105.866812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.866812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.866812 (E_RNA) where: Base-Base interactions energy: -48.692 where: short stacking energy: -31.822 Base-Backbone interact. energy: -0.067 local terms energy: -57.107677 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -3.325 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: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -105.583841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.583841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.583841 (E_RNA) where: Base-Base interactions energy: -49.063 where: short stacking energy: -41.529 Base-Backbone interact. energy: 1.553 local terms energy: -58.073357 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -10.013 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: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -98.182246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.182246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.182246 (E_RNA) where: Base-Base interactions energy: -34.738 where: short stacking energy: -25.667 Base-Backbone interact. energy: -0.389 local terms energy: -63.055254 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -86.527480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.527480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.527480 (E_RNA) where: Base-Base interactions energy: -32.947 where: short stacking energy: -25.011 Base-Backbone interact. energy: -0.342 local terms energy: -53.238731 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -10.935 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -3.705 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: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -272.351778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.351778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.351778 (E_RNA) where: Base-Base interactions energy: -180.215 where: short stacking energy: -78.954 Base-Backbone interact. energy: -1.875 local terms energy: -90.261350 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -21.999 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: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -258.628312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.628312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.628312 (E_RNA) where: Base-Base interactions energy: -170.350 where: short stacking energy: -72.591 Base-Backbone interact. energy: -0.371 local terms energy: -87.907331 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -16.224 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: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -250.066163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.066163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.066163 (E_RNA) where: Base-Base interactions energy: -161.396 where: short stacking energy: -79.438 Base-Backbone interact. energy: -0.105 local terms energy: -88.565741 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -21.629 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -225.434681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.434681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.434681 (E_RNA) where: Base-Base interactions energy: -142.607 where: short stacking energy: -62.413 Base-Backbone interact. energy: -0.671 local terms energy: -82.157326 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -17.840 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: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -211.332957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.332957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.332957 (E_RNA) where: Base-Base interactions energy: -140.083 where: short stacking energy: -59.323 Base-Backbone interact. energy: -0.200 local terms energy: -71.050096 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -3.145 tors. eta vs tors. theta energy: -15.301 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: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -147.856865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.856865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.856865 (E_RNA) where: Base-Base interactions energy: -78.058 where: short stacking energy: -47.421 Base-Backbone interact. energy: -0.043 local terms energy: -69.755638 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -11.884 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: 234 Temperature: 1.200000 Total energy: -103.074941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.074941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.074941 (E_RNA) where: Base-Base interactions energy: -42.995 where: short stacking energy: -37.638 Base-Backbone interact. energy: -0.211 local terms energy: -59.868589 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -101.631504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.631504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.631504 (E_RNA) where: Base-Base interactions energy: -44.291 where: short stacking energy: -31.436 Base-Backbone interact. energy: -1.096 local terms energy: -56.244148 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -7.413 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: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -97.939482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.939482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.939482 (E_RNA) where: Base-Base interactions energy: -31.934 where: short stacking energy: -31.934 Base-Backbone interact. energy: -0.100 local terms energy: -65.905360 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -4.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -91.220943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.220943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.220943 (E_RNA) where: Base-Base interactions energy: -36.633 where: short stacking energy: -33.927 Base-Backbone interact. energy: -0.116 local terms energy: -54.471588 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -0.047 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: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -278.701762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.701762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.701762 (E_RNA) where: Base-Base interactions energy: -180.750 where: short stacking energy: -79.405 Base-Backbone interact. energy: -0.959 local terms energy: -96.992061 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -24.568 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: 235 Temperature: 0.950000 Total energy: -260.288082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.288082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.288082 (E_RNA) where: Base-Base interactions energy: -177.610 where: short stacking energy: -76.959 Base-Backbone interact. energy: -0.669 local terms energy: -82.008658 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -18.824 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -258.322297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.322297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.322297 (E_RNA) where: Base-Base interactions energy: -169.555 where: short stacking energy: -66.632 Base-Backbone interact. energy: -0.369 local terms energy: -88.398298 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -18.819 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: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -222.626408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.626408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.626408 (E_RNA) where: Base-Base interactions energy: -141.994 where: short stacking energy: -66.468 Base-Backbone interact. energy: -0.036 local terms energy: -80.595881 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -18.321 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: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -211.548222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.548222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.548222 (E_RNA) where: Base-Base interactions energy: -138.528 where: short stacking energy: -66.306 Base-Backbone interact. energy: -0.007 local terms energy: -73.013753 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -18.544 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: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -143.545323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.545323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.545323 (E_RNA) where: Base-Base interactions energy: -70.965 where: short stacking energy: -38.944 Base-Backbone interact. energy: -0.047 local terms energy: -72.533411 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -4.505 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: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -115.334102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.334102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.334102 (E_RNA) where: Base-Base interactions energy: -51.204 where: short stacking energy: -25.642 Base-Backbone interact. energy: -0.400 local terms energy: -63.730926 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -92.871940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.871940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.871940 (E_RNA) where: Base-Base interactions energy: -34.601 where: short stacking energy: -34.181 Base-Backbone interact. energy: -0.293 local terms energy: -57.977193 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -5.352 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -95.648826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.648826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.648826 (E_RNA) where: Base-Base interactions energy: -40.773 where: short stacking energy: -36.719 Base-Backbone interact. energy: 0.204 local terms energy: -55.079091 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: -1.852 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -100.828711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.828711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.828711 (E_RNA) where: Base-Base interactions energy: -47.744 where: short stacking energy: -28.530 Base-Backbone interact. energy: -0.249 local terms energy: -52.835983 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -2.811 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: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -272.191221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.191221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.191221 (E_RNA) where: Base-Base interactions energy: -176.224 where: short stacking energy: -78.703 Base-Backbone interact. energy: -0.324 local terms energy: -95.643366 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -24.133 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -260.274150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.274150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.274150 (E_RNA) where: Base-Base interactions energy: -167.642 where: short stacking energy: -73.620 Base-Backbone interact. energy: 1.530 local terms energy: -94.162159 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -237.519324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.519324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.519324 (E_RNA) where: Base-Base interactions energy: -167.443 where: short stacking energy: -69.106 Base-Backbone interact. energy: -0.305 local terms energy: -69.771608 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -209.582493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.582493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.582493 (E_RNA) where: Base-Base interactions energy: -130.992 where: short stacking energy: -59.641 Base-Backbone interact. energy: -0.134 local terms energy: -78.456880 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -17.465 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: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -199.752261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.752261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.752261 (E_RNA) where: Base-Base interactions energy: -132.746 where: short stacking energy: -59.977 Base-Backbone interact. energy: -0.103 local terms energy: -66.903004 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -2.436 tors. eta vs tors. theta energy: -15.571 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: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -145.435525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.435525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.435525 (E_RNA) where: Base-Base interactions energy: -81.292 where: short stacking energy: -50.667 Base-Backbone interact. energy: -0.055 local terms energy: -64.088782 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -9.493 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -115.169915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.169915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.169915 (E_RNA) where: Base-Base interactions energy: -46.046 where: short stacking energy: -43.545 Base-Backbone interact. energy: -0.093 local terms energy: -69.030638 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -13.323 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: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -95.528694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.528694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.528694 (E_RNA) where: Base-Base interactions energy: -31.542 where: short stacking energy: -26.717 Base-Backbone interact. energy: -0.231 local terms energy: -63.756542 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: 0.861 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: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -89.590094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.590094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.590094 (E_RNA) where: Base-Base interactions energy: -24.186 where: short stacking energy: -21.403 Base-Backbone interact. energy: -0.137 local terms energy: -65.267374 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -1.707 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: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -92.752197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.752197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.752197 (E_RNA) where: Base-Base interactions energy: -43.020 where: short stacking energy: -26.737 Base-Backbone interact. energy: -0.620 local terms energy: -49.112069 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -0.449 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: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -268.918864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.918864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.918864 (E_RNA) where: Base-Base interactions energy: -170.206 where: short stacking energy: -79.638 Base-Backbone interact. energy: -0.303 local terms energy: -98.409361 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -25.203 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: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -243.547727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.547727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.547727 (E_RNA) where: Base-Base interactions energy: -154.410 where: short stacking energy: -74.301 Base-Backbone interact. energy: -0.004 local terms energy: -89.133939 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -20.388 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -223.554493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.554493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.554493 (E_RNA) where: Base-Base interactions energy: -139.386 where: short stacking energy: -67.439 Base-Backbone interact. energy: -0.150 local terms energy: -84.018013 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -19.272 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: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -221.865710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.865710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.865710 (E_RNA) where: Base-Base interactions energy: -144.342 where: short stacking energy: -57.947 Base-Backbone interact. energy: -0.193 local terms energy: -77.330398 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -13.136 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -216.975516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.975516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.975516 (E_RNA) where: Base-Base interactions energy: -139.174 where: short stacking energy: -67.905 Base-Backbone interact. energy: -0.098 local terms energy: -77.703242 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -20.701 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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -160.167879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.167879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.167879 (E_RNA) where: Base-Base interactions energy: -87.150 where: short stacking energy: -53.698 Base-Backbone interact. energy: -0.025 local terms energy: -72.992839 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -12.713 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: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -114.189377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.189377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.189377 (E_RNA) where: Base-Base interactions energy: -43.319 where: short stacking energy: -45.121 Base-Backbone interact. energy: -0.260 local terms energy: -70.610114 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -3.154 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: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -107.765209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.765209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.765209 (E_RNA) where: Base-Base interactions energy: -47.892 where: short stacking energy: -39.058 Base-Backbone interact. energy: -0.253 local terms energy: -59.620266 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -0.612 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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -104.231788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.231788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.231788 (E_RNA) where: Base-Base interactions energy: -46.663 where: short stacking energy: -31.184 Base-Backbone interact. energy: -1.637 local terms energy: -55.931659 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -83.629326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.629326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.629326 (E_RNA) where: Base-Base interactions energy: -28.676 where: short stacking energy: -28.403 Base-Backbone interact. energy: -0.103 local terms energy: -54.850299 where: bonds (distance) C4'-P energy: -10.323 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -5.255 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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -262.050080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.050080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.050080 (E_RNA) where: Base-Base interactions energy: -171.494 where: short stacking energy: -73.733 Base-Backbone interact. energy: -0.478 local terms energy: -90.078037 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -245.453496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.453496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.453496 (E_RNA) where: Base-Base interactions energy: -160.035 where: short stacking energy: -77.359 Base-Backbone interact. energy: -0.097 local terms energy: -85.321187 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -242.374421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.374421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.374421 (E_RNA) where: Base-Base interactions energy: -163.786 where: short stacking energy: -71.388 Base-Backbone interact. energy: -0.587 local terms energy: -78.001376 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -244.844323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.844323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.844323 (E_RNA) where: Base-Base interactions energy: -156.991 where: short stacking energy: -73.130 Base-Backbone interact. energy: -0.182 local terms energy: -87.670736 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -21.338 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -170.677553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.677553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.677553 (E_RNA) where: Base-Base interactions energy: -92.963 where: short stacking energy: -56.365 Base-Backbone interact. energy: -0.628 local terms energy: -77.086475 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -11.442 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: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -150.540169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.540169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.540169 (E_RNA) where: Base-Base interactions energy: -85.833 where: short stacking energy: -38.569 Base-Backbone interact. energy: 2.721 local terms energy: -67.428553 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -7.312 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -8.823 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: 238 Temperature: 1.200000 Total energy: -106.237823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.237823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.237823 (E_RNA) where: Base-Base interactions energy: -42.713 where: short stacking energy: -32.062 Base-Backbone interact. energy: 0.075 local terms energy: -63.600006 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -101.257078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.257078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.257078 (E_RNA) where: Base-Base interactions energy: -45.793 where: short stacking energy: -25.366 Base-Backbone interact. energy: 0.858 local terms energy: -56.321884 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: 0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -89.840301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.840301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.840301 (E_RNA) where: Base-Base interactions energy: -28.892 where: short stacking energy: -19.603 Base-Backbone interact. energy: -0.251 local terms energy: -60.697608 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -90.791703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.791703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.791703 (E_RNA) where: Base-Base interactions energy: -23.215 where: short stacking energy: -16.865 Base-Backbone interact. energy: -0.283 local terms energy: -67.293853 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -2.175 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: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -273.608273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.608273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.608273 (E_RNA) where: Base-Base interactions energy: -182.869 where: short stacking energy: -75.887 Base-Backbone interact. energy: 0.200 local terms energy: -90.939514 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -20.984 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: 239 Temperature: 0.950000 Total energy: -235.770298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.770298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.770298 (E_RNA) where: Base-Base interactions energy: -153.858 where: short stacking energy: -64.062 Base-Backbone interact. energy: -0.378 local terms energy: -81.533901 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -251.484449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.484449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.484449 (E_RNA) where: Base-Base interactions energy: -163.199 where: short stacking energy: -79.894 Base-Backbone interact. energy: -0.424 local terms energy: -87.861657 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -21.066 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: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -225.584004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.584004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.584004 (E_RNA) where: Base-Base interactions energy: -143.418 where: short stacking energy: -72.896 Base-Backbone interact. energy: -0.236 local terms energy: -81.929721 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -18.448 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -176.009183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.009183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.009183 (E_RNA) where: Base-Base interactions energy: -98.522 where: short stacking energy: -54.963 Base-Backbone interact. energy: -0.214 local terms energy: -77.273110 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -11.646 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -150.761267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.761267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.761267 (E_RNA) where: Base-Base interactions energy: -83.747 where: short stacking energy: -46.265 Base-Backbone interact. energy: -0.158 local terms energy: -66.857007 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -9.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -103.914186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.914186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.914186 (E_RNA) where: Base-Base interactions energy: -39.856 where: short stacking energy: -32.593 Base-Backbone interact. energy: -0.175 local terms energy: -63.884029 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -100.229873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.229873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.229873 (E_RNA) where: Base-Base interactions energy: -40.568 where: short stacking energy: -26.058 Base-Backbone interact. energy: 2.651 local terms energy: -62.313101 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -0.867 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: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -91.098821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.098821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.098821 (E_RNA) where: Base-Base interactions energy: -34.801 where: short stacking energy: -18.841 Base-Backbone interact. energy: -1.294 local terms energy: -55.003192 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: 0.631 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -89.422713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.422713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.422713 (E_RNA) where: Base-Base interactions energy: -29.311 where: short stacking energy: -29.311 Base-Backbone interact. energy: -0.291 local terms energy: -59.820006 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -1.635 tors. eta vs tors. theta energy: -4.829 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -275.194438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.194438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.194438 (E_RNA) where: Base-Base interactions energy: -188.349 where: short stacking energy: -85.688 Base-Backbone interact. energy: -0.199 local terms energy: -86.646303 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -23.820 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: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -250.075621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.075621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.075621 (E_RNA) where: Base-Base interactions energy: -167.476 where: short stacking energy: -66.405 Base-Backbone interact. energy: -0.024 local terms energy: -82.575657 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -16.173 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -245.290285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.290285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.290285 (E_RNA) where: Base-Base interactions energy: -162.484 where: short stacking energy: -73.485 Base-Backbone interact. energy: 0.468 local terms energy: -83.273425 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -215.375429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.375429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.375429 (E_RNA) where: Base-Base interactions energy: -125.242 where: short stacking energy: -56.254 Base-Backbone interact. energy: -0.201 local terms energy: -89.933179 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -12.246 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: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -151.459846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.459846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.459846 (E_RNA) where: Base-Base interactions energy: -78.010 where: short stacking energy: -42.283 Base-Backbone interact. energy: -0.066 local terms energy: -73.383599 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -11.783 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: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -157.709118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.709118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.709118 (E_RNA) where: Base-Base interactions energy: -93.234 where: short stacking energy: -50.873 Base-Backbone interact. energy: -0.046 local terms energy: -64.429078 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -6.804 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -98.476239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.476239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.476239 (E_RNA) where: Base-Base interactions energy: -46.916 where: short stacking energy: -27.326 Base-Backbone interact. energy: -0.282 local terms energy: -51.278667 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: 3.682 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: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -100.561851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.561851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.561851 (E_RNA) where: Base-Base interactions energy: -39.382 where: short stacking energy: -36.722 Base-Backbone interact. energy: -0.401 local terms energy: -60.779110 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -87.644858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.644858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.644858 (E_RNA) where: Base-Base interactions energy: -41.032 where: short stacking energy: -24.199 Base-Backbone interact. energy: -0.371 local terms energy: -46.241552 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: 4.566 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: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -81.619879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.619879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.619879 (E_RNA) where: Base-Base interactions energy: -27.232 where: short stacking energy: -22.818 Base-Backbone interact. energy: -0.165 local terms energy: -54.223162 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: 1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -271.859716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.859716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.859716 (E_RNA) where: Base-Base interactions energy: -183.922 where: short stacking energy: -82.386 Base-Backbone interact. energy: 0.671 local terms energy: -88.608688 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -23.508 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: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -254.465079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.465079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.465079 (E_RNA) where: Base-Base interactions energy: -164.307 where: short stacking energy: -84.556 Base-Backbone interact. energy: -0.245 local terms energy: -89.912802 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -22.016 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: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -238.823312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.823312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.823312 (E_RNA) where: Base-Base interactions energy: -150.123 where: short stacking energy: -69.052 Base-Backbone interact. energy: -0.241 local terms energy: -88.460057 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -22.152 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: 241 Temperature: 1.050000 Total energy: -223.748488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.748488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.748488 (E_RNA) where: Base-Base interactions energy: -147.521 where: short stacking energy: -66.202 Base-Backbone interact. energy: -1.425 local terms energy: -74.802633 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -18.208 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: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -160.469111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.469111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.469111 (E_RNA) where: Base-Base interactions energy: -90.398 where: short stacking energy: -54.409 Base-Backbone interact. energy: -0.501 local terms energy: -69.570524 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -150.667351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.667351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.667351 (E_RNA) where: Base-Base interactions energy: -84.878 where: short stacking energy: -42.970 Base-Backbone interact. energy: -0.096 local terms energy: -65.693603 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -7.154 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: 241 Temperature: 1.200000 Total energy: -105.152044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.152044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.152044 (E_RNA) where: Base-Base interactions energy: -38.381 where: short stacking energy: -34.120 Base-Backbone interact. energy: -0.080 local terms energy: -66.691059 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -10.101 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: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -95.512938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.512938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.512938 (E_RNA) where: Base-Base interactions energy: -43.474 where: short stacking energy: -31.874 Base-Backbone interact. energy: 1.472 local terms energy: -53.511056 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -104.391910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.391910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.391910 (E_RNA) where: Base-Base interactions energy: -42.679 where: short stacking energy: -25.226 Base-Backbone interact. energy: -0.384 local terms energy: -61.329822 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -5.380 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: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -97.475389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.475389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.475389 (E_RNA) where: Base-Base interactions energy: -49.129 where: short stacking energy: -24.534 Base-Backbone interact. energy: -0.348 local terms energy: -47.998702 where: bonds (distance) C4'-P energy: -8.004 bonds (distance) P-C4' energy: -9.917 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -271.597164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.597164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.597164 (E_RNA) where: Base-Base interactions energy: -181.160 where: short stacking energy: -77.937 Base-Backbone interact. energy: 0.361 local terms energy: -90.798720 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -265.182021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.182021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.182021 (E_RNA) where: Base-Base interactions energy: -176.088 where: short stacking energy: -75.794 Base-Backbone interact. energy: -0.117 local terms energy: -88.977153 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -245.680671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.680671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.680671 (E_RNA) where: Base-Base interactions energy: -165.595 where: short stacking energy: -73.564 Base-Backbone interact. energy: 0.961 local terms energy: -81.047208 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -17.072 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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -231.922301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.922301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.922301 (E_RNA) where: Base-Base interactions energy: -145.736 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.005 local terms energy: -86.181584 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -153.751415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.751415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.751415 (E_RNA) where: Base-Base interactions energy: -87.888 where: short stacking energy: -40.656 Base-Backbone interact. energy: -0.380 local terms energy: -65.483139 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -147.909239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.909239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.909239 (E_RNA) where: Base-Base interactions energy: -93.850 where: short stacking energy: -40.194 Base-Backbone interact. energy: -0.284 local terms energy: -53.775110 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -10.154 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -8.214 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: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -113.644526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.644526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.644526 (E_RNA) where: Base-Base interactions energy: -52.864 where: short stacking energy: -36.014 Base-Backbone interact. energy: 0.494 local terms energy: -61.273996 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: 0.386 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -95.365087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.365087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.365087 (E_RNA) where: Base-Base interactions energy: -40.413 where: short stacking energy: -33.870 Base-Backbone interact. energy: 1.206 local terms energy: -56.157781 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -0.770 tors. eta vs tors. theta energy: -1.839 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -98.094382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.094382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.094382 (E_RNA) where: Base-Base interactions energy: -42.156 where: short stacking energy: -38.926 Base-Backbone interact. energy: 1.311 local terms energy: -57.249975 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -5.572 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: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -107.777484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.777484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.777484 (E_RNA) where: Base-Base interactions energy: -46.529 where: short stacking energy: -29.388 Base-Backbone interact. energy: -0.263 local terms energy: -60.985352 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -1.581 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: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -271.512144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.512144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.512144 (E_RNA) where: Base-Base interactions energy: -180.224 where: short stacking energy: -75.275 Base-Backbone interact. energy: -0.682 local terms energy: -90.606036 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -21.976 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: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -251.018064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.018064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.018064 (E_RNA) where: Base-Base interactions energy: -164.671 where: short stacking energy: -72.071 Base-Backbone interact. energy: -0.710 local terms energy: -85.637503 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -241.550150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.550150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.550150 (E_RNA) where: Base-Base interactions energy: -160.317 where: short stacking energy: -71.645 Base-Backbone interact. energy: 3.694 local terms energy: -84.927248 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -229.951496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.951496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.951496 (E_RNA) where: Base-Base interactions energy: -142.531 where: short stacking energy: -70.410 Base-Backbone interact. energy: -0.888 local terms energy: -86.531643 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -150.742510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.742510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.742510 (E_RNA) where: Base-Base interactions energy: -86.042 where: short stacking energy: -30.494 Base-Backbone interact. energy: -0.931 local terms energy: -63.768719 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -1.303 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: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -117.910294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.910294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.910294 (E_RNA) where: Base-Base interactions energy: -57.727 where: short stacking energy: -30.728 Base-Backbone interact. energy: -0.708 local terms energy: -59.475557 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -5.737 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: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -105.090585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.090585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.090585 (E_RNA) where: Base-Base interactions energy: -38.337 where: short stacking energy: -38.235 Base-Backbone interact. energy: -0.191 local terms energy: -66.563123 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -10.271 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -9.961 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: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -96.914968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.914968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.914968 (E_RNA) where: Base-Base interactions energy: -35.206 where: short stacking energy: -25.039 Base-Backbone interact. energy: -0.246 local terms energy: -61.463001 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -0.622 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: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -91.133475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.133475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.133475 (E_RNA) where: Base-Base interactions energy: -27.840 where: short stacking energy: -28.261 Base-Backbone interact. energy: -0.372 local terms energy: -62.921573 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -3.534 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: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -92.752705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.752705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.752705 (E_RNA) where: Base-Base interactions energy: -39.209 where: short stacking energy: -32.065 Base-Backbone interact. energy: -0.295 local terms energy: -53.248813 where: bonds (distance) C4'-P energy: -8.337 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -3.765 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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -271.860642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.860642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.860642 (E_RNA) where: Base-Base interactions energy: -177.330 where: short stacking energy: -79.936 Base-Backbone interact. energy: -0.901 local terms energy: -93.629817 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -21.582 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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -248.783940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.783940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.783940 (E_RNA) where: Base-Base interactions energy: -172.529 where: short stacking energy: -77.804 Base-Backbone interact. energy: -0.242 local terms energy: -76.013100 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -15.651 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -231.873890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.873890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.873890 (E_RNA) where: Base-Base interactions energy: -156.523 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.241 local terms energy: -75.110236 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -234.531628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.531628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.531628 (E_RNA) where: Base-Base interactions energy: -155.635 where: short stacking energy: -63.242 Base-Backbone interact. energy: 0.019 local terms energy: -78.914762 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -14.933 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: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -194.254128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.254128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.254128 (E_RNA) where: Base-Base interactions energy: -127.995 where: short stacking energy: -55.769 Base-Backbone interact. energy: -1.294 local terms energy: -64.964676 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -9.775 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: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -134.084668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.084668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.084668 (E_RNA) where: Base-Base interactions energy: -67.105 where: short stacking energy: -44.773 Base-Backbone interact. energy: 0.427 local terms energy: -67.406480 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -6.184 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: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -115.380167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.380167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.380167 (E_RNA) where: Base-Base interactions energy: -58.065 where: short stacking energy: -47.434 Base-Backbone interact. energy: -0.800 local terms energy: -56.515196 where: bonds (distance) C4'-P energy: -10.088 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -109.680828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.680828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.680828 (E_RNA) where: Base-Base interactions energy: -67.614 where: short stacking energy: -27.881 Base-Backbone interact. energy: 1.197 local terms energy: -43.263974 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -6.807 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -0.234 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: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -87.825538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.825538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.825538 (E_RNA) where: Base-Base interactions energy: -23.276 where: short stacking energy: -20.679 Base-Backbone interact. energy: -1.068 local terms energy: -63.481642 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -84.212247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.212247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.212247 (E_RNA) where: Base-Base interactions energy: -31.271 where: short stacking energy: -21.730 Base-Backbone interact. energy: -0.902 local terms energy: -52.039250 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: 4.946 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: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -264.398020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.398020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.398020 (E_RNA) where: Base-Base interactions energy: -177.417 where: short stacking energy: -75.039 Base-Backbone interact. energy: -0.306 local terms energy: -86.674655 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -16.767 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: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -247.752335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.752335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.752335 (E_RNA) where: Base-Base interactions energy: -161.627 where: short stacking energy: -71.843 Base-Backbone interact. energy: -0.079 local terms energy: -86.046491 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -256.077283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.077283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.077283 (E_RNA) where: Base-Base interactions energy: -166.402 where: short stacking energy: -75.332 Base-Backbone interact. energy: 0.188 local terms energy: -89.862827 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -200.543166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.543166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.543166 (E_RNA) where: Base-Base interactions energy: -137.374 where: short stacking energy: -59.568 Base-Backbone interact. energy: 0.852 local terms energy: -64.020372 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -11.407 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: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -229.990239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.990239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.990239 (E_RNA) where: Base-Base interactions energy: -153.846 where: short stacking energy: -57.025 Base-Backbone interact. energy: -0.275 local terms energy: -75.869913 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -112.168146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.168146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.168146 (E_RNA) where: Base-Base interactions energy: -44.108 where: short stacking energy: -43.755 Base-Backbone interact. energy: -0.095 local terms energy: -67.964627 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -10.134 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: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -109.837896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.837896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.837896 (E_RNA) where: Base-Base interactions energy: -44.698 where: short stacking energy: -38.176 Base-Backbone interact. energy: -0.277 local terms energy: -64.863126 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -105.842548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.842548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.842548 (E_RNA) where: Base-Base interactions energy: -35.000 where: short stacking energy: -30.785 Base-Backbone interact. energy: 0.503 local terms energy: -71.345726 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -98.772527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.772527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.772527 (E_RNA) where: Base-Base interactions energy: -43.499 where: short stacking energy: -21.993 Base-Backbone interact. energy: 0.779 local terms energy: -56.052667 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: 0.210 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: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -89.019163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.019163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.019163 (E_RNA) where: Base-Base interactions energy: -36.513 where: short stacking energy: -34.373 Base-Backbone interact. energy: -0.889 local terms energy: -51.617594 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -8.596 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -274.403481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.403481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.403481 (E_RNA) where: Base-Base interactions energy: -175.657 where: short stacking energy: -91.230 Base-Backbone interact. energy: 1.777 local terms energy: -100.524015 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -26.423 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: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -269.161735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.161735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.161735 (E_RNA) where: Base-Base interactions energy: -176.424 where: short stacking energy: -67.916 Base-Backbone interact. energy: -0.466 local terms energy: -92.271466 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -259.825934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.825934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.825934 (E_RNA) where: Base-Base interactions energy: -171.480 where: short stacking energy: -72.718 Base-Backbone interact. energy: -0.077 local terms energy: -88.269467 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -24.305 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: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -161.629891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.629891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.629891 (E_RNA) where: Base-Base interactions energy: -97.312 where: short stacking energy: -39.493 Base-Backbone interact. energy: -1.382 local terms energy: -62.935480 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -218.474381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.474381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.474381 (E_RNA) where: Base-Base interactions energy: -145.411 where: short stacking energy: -54.796 Base-Backbone interact. energy: -0.315 local terms energy: -72.748124 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -111.501925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.501925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.501925 (E_RNA) where: Base-Base interactions energy: -46.089 where: short stacking energy: -26.131 Base-Backbone interact. energy: -0.019 local terms energy: -65.393986 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -2.504 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: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -106.236110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.236110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.236110 (E_RNA) where: Base-Base interactions energy: -51.024 where: short stacking energy: -24.098 Base-Backbone interact. energy: 0.541 local terms energy: -55.753311 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -94.093112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.093112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.093112 (E_RNA) where: Base-Base interactions energy: -49.822 where: short stacking energy: -33.168 Base-Backbone interact. energy: -0.194 local terms energy: -44.077851 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -0.872 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -101.467870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.467870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.467870 (E_RNA) where: Base-Base interactions energy: -42.288 where: short stacking energy: -23.745 Base-Backbone interact. energy: -0.103 local terms energy: -59.077235 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -3.823 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -89.246699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.246699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.246699 (E_RNA) where: Base-Base interactions energy: -30.119 where: short stacking energy: -21.171 Base-Backbone interact. energy: -0.890 local terms energy: -58.237138 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -7.478 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: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -266.848809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.848809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.848809 (E_RNA) where: Base-Base interactions energy: -173.711 where: short stacking energy: -88.175 Base-Backbone interact. energy: -0.008 local terms energy: -93.129844 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -23.415 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: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -246.333028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.333028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.333028 (E_RNA) where: Base-Base interactions energy: -159.845 where: short stacking energy: -69.806 Base-Backbone interact. energy: -0.224 local terms energy: -86.263175 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -18.570 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: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -234.629169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.629169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.629169 (E_RNA) where: Base-Base interactions energy: -143.829 where: short stacking energy: -72.130 Base-Backbone interact. energy: -0.039 local terms energy: -90.761123 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -221.767155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.767155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.767155 (E_RNA) where: Base-Base interactions energy: -147.151 where: short stacking energy: -57.802 Base-Backbone interact. energy: 0.099 local terms energy: -74.714721 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -13.302 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: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -153.108301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.108301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.108301 (E_RNA) where: Base-Base interactions energy: -87.853 where: short stacking energy: -52.924 Base-Backbone interact. energy: -0.602 local terms energy: -64.653380 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -12.144 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: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -123.821962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.821962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.821962 (E_RNA) where: Base-Base interactions energy: -57.009 where: short stacking energy: -27.867 Base-Backbone interact. energy: -0.242 local terms energy: -66.571128 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -4.086 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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -103.496476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.496476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.496476 (E_RNA) where: Base-Base interactions energy: -48.306 where: short stacking energy: -37.516 Base-Backbone interact. energy: -0.117 local terms energy: -55.073853 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -10.414 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -2.197 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: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -122.009833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.009833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.009833 (E_RNA) where: Base-Base interactions energy: -69.497 where: short stacking energy: -31.348 Base-Backbone interact. energy: -0.538 local terms energy: -51.975384 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -11.141 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -3.530 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: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -101.641672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.641672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.641672 (E_RNA) where: Base-Base interactions energy: -36.355 where: short stacking energy: -31.723 Base-Backbone interact. energy: -0.196 local terms energy: -65.090814 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -101.479286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.479286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.479286 (E_RNA) where: Base-Base interactions energy: -32.674 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.302 local terms energy: -68.503265 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -267.584823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.584823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.584823 (E_RNA) where: Base-Base interactions energy: -177.879 where: short stacking energy: -79.355 Base-Backbone interact. energy: -0.286 local terms energy: -89.419222 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -24.611 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: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -253.115599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.115599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.115599 (E_RNA) where: Base-Base interactions energy: -169.802 where: short stacking energy: -83.071 Base-Backbone interact. energy: 0.886 local terms energy: -84.199355 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -233.415745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.415745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.415745 (E_RNA) where: Base-Base interactions energy: -159.424 where: short stacking energy: -63.865 Base-Backbone interact. energy: 0.641 local terms energy: -74.632548 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -8.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -242.614324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.614324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.614324 (E_RNA) where: Base-Base interactions energy: -159.546 where: short stacking energy: -64.011 Base-Backbone interact. energy: -0.417 local terms energy: -82.651350 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -19.730 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -117.974317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.974317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.974317 (E_RNA) where: Base-Base interactions energy: -56.902 where: short stacking energy: -23.223 Base-Backbone interact. energy: -0.605 local terms energy: -60.467948 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -1.378 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: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -154.949969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.949969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.949969 (E_RNA) where: Base-Base interactions energy: -89.321 where: short stacking energy: -46.881 Base-Backbone interact. energy: -0.231 local terms energy: -65.398029 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -8.966 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: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -118.929290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.929290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.929290 (E_RNA) where: Base-Base interactions energy: -47.248 where: short stacking energy: -38.496 Base-Backbone interact. energy: -0.217 local terms energy: -71.464381 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -5.047 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: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -103.766003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.766003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.766003 (E_RNA) where: Base-Base interactions energy: -40.895 where: short stacking energy: -34.508 Base-Backbone interact. energy: -0.098 local terms energy: -62.773579 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -7.083 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: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -93.349778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.349778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.349778 (E_RNA) where: Base-Base interactions energy: -39.996 where: short stacking energy: -34.422 Base-Backbone interact. energy: 0.214 local terms energy: -53.568016 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: 1.882 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: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -81.782448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.782448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.782448 (E_RNA) where: Base-Base interactions energy: -30.576 where: short stacking energy: -25.987 Base-Backbone interact. energy: 1.414 local terms energy: -52.620961 where: bonds (distance) C4'-P energy: -6.486 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -0.720 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: 249 Temperature: 0.900000 Total energy: -275.810333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.810333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.810333 (E_RNA) where: Base-Base interactions energy: -183.785 where: short stacking energy: -77.487 Base-Backbone interact. energy: -0.079 local terms energy: -91.946399 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -21.351 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -246.333833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.333833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.333833 (E_RNA) where: Base-Base interactions energy: -166.343 where: short stacking energy: -60.571 Base-Backbone interact. energy: -0.907 local terms energy: -79.083969 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -239.615044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.615044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.615044 (E_RNA) where: Base-Base interactions energy: -154.291 where: short stacking energy: -70.773 Base-Backbone interact. energy: 1.826 local terms energy: -87.150581 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -219.758222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.758222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.758222 (E_RNA) where: Base-Base interactions energy: -134.545 where: short stacking energy: -58.829 Base-Backbone interact. energy: -0.003 local terms energy: -85.210092 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -15.426 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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -120.288788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.288788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.288788 (E_RNA) where: Base-Base interactions energy: -54.723 where: short stacking energy: -36.476 Base-Backbone interact. energy: -0.122 local terms energy: -65.444254 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -10.652 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: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -140.645146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.645146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.645146 (E_RNA) where: Base-Base interactions energy: -72.181 where: short stacking energy: -41.264 Base-Backbone interact. energy: -0.491 local terms energy: -67.973237 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -143.563893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.563893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.563893 (E_RNA) where: Base-Base interactions energy: -84.300 where: short stacking energy: -44.219 Base-Backbone interact. energy: -0.132 local terms energy: -59.132041 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -111.966005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.966005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.966005 (E_RNA) where: Base-Base interactions energy: -43.847 where: short stacking energy: -33.532 Base-Backbone interact. energy: -0.229 local terms energy: -67.889294 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -14.209 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: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -104.694876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.694876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.694876 (E_RNA) where: Base-Base interactions energy: -45.937 where: short stacking energy: -35.153 Base-Backbone interact. energy: -1.100 local terms energy: -57.658282 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -81.337875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.337875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.337875 (E_RNA) where: Base-Base interactions energy: -16.478 where: short stacking energy: -16.281 Base-Backbone interact. energy: 0.127 local terms energy: -64.986034 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -272.455215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.455215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.455215 (E_RNA) where: Base-Base interactions energy: -185.159 where: short stacking energy: -70.157 Base-Backbone interact. energy: -0.099 local terms energy: -87.197378 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -250.149705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.149705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.149705 (E_RNA) where: Base-Base interactions energy: -164.789 where: short stacking energy: -66.839 Base-Backbone interact. energy: -0.063 local terms energy: -85.297465 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -14.240 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: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -217.641596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.641596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.641596 (E_RNA) where: Base-Base interactions energy: -137.697 where: short stacking energy: -61.602 Base-Backbone interact. energy: -0.139 local terms energy: -79.805509 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -17.095 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: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -243.634578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.634578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.634578 (E_RNA) where: Base-Base interactions energy: -165.984 where: short stacking energy: -70.092 Base-Backbone interact. energy: -1.502 local terms energy: -76.148981 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -20.477 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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -154.070089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.070089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.070089 (E_RNA) where: Base-Base interactions energy: -89.523 where: short stacking energy: -47.973 Base-Backbone interact. energy: 1.761 local terms energy: -66.308940 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -6.786 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -118.402679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.402679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.402679 (E_RNA) where: Base-Base interactions energy: -49.511 where: short stacking energy: -34.583 Base-Backbone interact. energy: 0.156 local terms energy: -69.047742 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -6.726 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: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -131.528724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.528724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.528724 (E_RNA) where: Base-Base interactions energy: -65.239 where: short stacking energy: -31.422 Base-Backbone interact. energy: -0.853 local terms energy: -65.436763 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -0.053 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: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -96.689306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.689306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.689306 (E_RNA) where: Base-Base interactions energy: -38.626 where: short stacking energy: -36.852 Base-Backbone interact. energy: -0.447 local terms energy: -57.617034 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -5.832 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -94.970696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.970696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.970696 (E_RNA) where: Base-Base interactions energy: -43.137 where: short stacking energy: -38.176 Base-Backbone interact. energy: -0.287 local terms energy: -51.546642 where: bonds (distance) C4'-P energy: -6.656 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -87.886503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.886503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.886503 (E_RNA) where: Base-Base interactions energy: -42.103 where: short stacking energy: -23.334 Base-Backbone interact. energy: -0.599 local terms energy: -45.184512 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: 1.590 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: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -272.363354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.363354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.363354 (E_RNA) where: Base-Base interactions energy: -183.728 where: short stacking energy: -77.433 Base-Backbone interact. energy: -0.143 local terms energy: -88.492516 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -23.264 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: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -243.121719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.121719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.121719 (E_RNA) where: Base-Base interactions energy: -173.910 where: short stacking energy: -70.087 Base-Backbone interact. energy: 0.662 local terms energy: -69.872923 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -12.525 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: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -232.488526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.488526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.488526 (E_RNA) where: Base-Base interactions energy: -145.352 where: short stacking energy: -61.459 Base-Backbone interact. energy: -1.434 local terms energy: -85.702857 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -17.708 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: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -244.651808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.651808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.651808 (E_RNA) where: Base-Base interactions energy: -155.798 where: short stacking energy: -61.341 Base-Backbone interact. energy: 1.799 local terms energy: -90.653241 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -20.265 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: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -188.903478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.903478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.903478 (E_RNA) where: Base-Base interactions energy: -112.814 where: short stacking energy: -61.049 Base-Backbone interact. energy: -0.142 local terms energy: -75.947503 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -14.638 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: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -109.935510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.935510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.935510 (E_RNA) where: Base-Base interactions energy: -61.213 where: short stacking energy: -41.815 Base-Backbone interact. energy: 3.015 local terms energy: -51.738080 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -6.599 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -1.802 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: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -144.305748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.305748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.305748 (E_RNA) where: Base-Base interactions energy: -83.492 where: short stacking energy: -36.990 Base-Backbone interact. energy: -0.419 local terms energy: -60.394045 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -5.866 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: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -125.417310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.417310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.417310 (E_RNA) where: Base-Base interactions energy: -60.753 where: short stacking energy: -32.992 Base-Backbone interact. energy: -0.752 local terms energy: -63.912677 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -96.696156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.696156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.696156 (E_RNA) where: Base-Base interactions energy: -28.657 where: short stacking energy: -28.657 Base-Backbone interact. energy: -0.077 local terms energy: -67.962781 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -6.967 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: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -82.560114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.560114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.560114 (E_RNA) where: Base-Base interactions energy: -30.626 where: short stacking energy: -25.888 Base-Backbone interact. energy: 0.073 local terms energy: -52.007014 where: bonds (distance) C4'-P energy: -6.483 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -259.991593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.991593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.991593 (E_RNA) where: Base-Base interactions energy: -176.385 where: short stacking energy: -61.618 Base-Backbone interact. energy: -1.771 local terms energy: -81.835589 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -13.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -269.251933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.251933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.251933 (E_RNA) where: Base-Base interactions energy: -178.614 where: short stacking energy: -83.202 Base-Backbone interact. energy: 0.770 local terms energy: -91.407550 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -21.044 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: 252 Temperature: 1.000000 Total energy: -253.588797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.588797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.588797 (E_RNA) where: Base-Base interactions energy: -176.294 where: short stacking energy: -69.831 Base-Backbone interact. energy: -0.531 local terms energy: -76.763959 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -22.475 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: 252 Temperature: 1.050000 Total energy: -224.379300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.379300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.379300 (E_RNA) where: Base-Base interactions energy: -142.697 where: short stacking energy: -60.256 Base-Backbone interact. energy: 0.321 local terms energy: -82.003564 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -16.208 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: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -196.130286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.130286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.130286 (E_RNA) where: Base-Base interactions energy: -117.089 where: short stacking energy: -56.019 Base-Backbone interact. energy: 1.357 local terms energy: -80.397780 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -123.896255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.896255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.896255 (E_RNA) where: Base-Base interactions energy: -58.871 where: short stacking energy: -42.093 Base-Backbone interact. energy: -0.129 local terms energy: -64.895748 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -12.934 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: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -144.384753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.384753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.384753 (E_RNA) where: Base-Base interactions energy: -77.387 where: short stacking energy: -55.304 Base-Backbone interact. energy: -0.116 local terms energy: -66.882068 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -132.081986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.081986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.081986 (E_RNA) where: Base-Base interactions energy: -70.381 where: short stacking energy: -26.937 Base-Backbone interact. energy: -0.080 local terms energy: -61.621546 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: 0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -92.659054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.659054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.659054 (E_RNA) where: Base-Base interactions energy: -32.872 where: short stacking energy: -27.001 Base-Backbone interact. energy: -0.129 local terms energy: -59.657348 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -5.975 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: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -77.412264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.412264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.412264 (E_RNA) where: Base-Base interactions energy: -23.759 where: short stacking energy: -20.430 Base-Backbone interact. energy: -0.386 local terms energy: -53.267391 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: 1.293 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: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -255.468950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.468950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.468950 (E_RNA) where: Base-Base interactions energy: -167.988 where: short stacking energy: -76.158 Base-Backbone interact. energy: 0.450 local terms energy: -87.930382 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -17.437 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: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -259.969149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.969149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.969149 (E_RNA) where: Base-Base interactions energy: -173.525 where: short stacking energy: -65.318 Base-Backbone interact. energy: -0.543 local terms energy: -85.901525 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -237.121361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.121361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.121361 (E_RNA) where: Base-Base interactions energy: -153.147 where: short stacking energy: -67.496 Base-Backbone interact. energy: -0.087 local terms energy: -83.887617 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -17.192 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: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -236.475212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.475212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.475212 (E_RNA) where: Base-Base interactions energy: -153.111 where: short stacking energy: -77.489 Base-Backbone interact. energy: -0.012 local terms energy: -83.352227 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -185.447040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.447040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.447040 (E_RNA) where: Base-Base interactions energy: -113.807 where: short stacking energy: -44.851 Base-Backbone interact. energy: -1.133 local terms energy: -70.507945 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -146.788939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.788939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.788939 (E_RNA) where: Base-Base interactions energy: -79.752 where: short stacking energy: -48.942 Base-Backbone interact. energy: -0.218 local terms energy: -66.818841 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -6.419 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: 253 Temperature: 1.200000 Total energy: -138.873381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.873381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.873381 (E_RNA) where: Base-Base interactions energy: -67.846 where: short stacking energy: -42.032 Base-Backbone interact. energy: -0.303 local terms energy: -70.724158 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -96.280885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.280885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.280885 (E_RNA) where: Base-Base interactions energy: -32.235 where: short stacking energy: -23.644 Base-Backbone interact. energy: 0.833 local terms energy: -64.878242 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -5.346 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: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -100.385126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.385126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.385126 (E_RNA) where: Base-Base interactions energy: -46.455 where: short stacking energy: -26.396 Base-Backbone interact. energy: -0.117 local terms energy: -53.813008 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: 1.183 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: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -110.219510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.219510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.219510 (E_RNA) where: Base-Base interactions energy: -58.947 where: short stacking energy: -36.853 Base-Backbone interact. energy: -0.513 local terms energy: -50.759088 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: 1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -250.749464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.749464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.749464 (E_RNA) where: Base-Base interactions energy: -162.650 where: short stacking energy: -65.886 Base-Backbone interact. energy: -1.263 local terms energy: -86.836032 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -19.396 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: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -253.444442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.444442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.444442 (E_RNA) where: Base-Base interactions energy: -168.408 where: short stacking energy: -76.154 Base-Backbone interact. energy: 1.174 local terms energy: -86.210561 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -237.540830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.540830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.540830 (E_RNA) where: Base-Base interactions energy: -151.863 where: short stacking energy: -76.503 Base-Backbone interact. energy: 0.305 local terms energy: -85.983418 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -12.868 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: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -244.998615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.998615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.998615 (E_RNA) where: Base-Base interactions energy: -156.115 where: short stacking energy: -74.598 Base-Backbone interact. energy: -0.016 local terms energy: -88.867664 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -153.488626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.488626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.488626 (E_RNA) where: Base-Base interactions energy: -83.966 where: short stacking energy: -49.784 Base-Backbone interact. energy: -0.098 local terms energy: -69.424602 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -13.820 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: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -180.760035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.760035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.760035 (E_RNA) where: Base-Base interactions energy: -111.614 where: short stacking energy: -34.755 Base-Backbone interact. energy: -0.866 local terms energy: -68.280331 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -103.873934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.873934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.873934 (E_RNA) where: Base-Base interactions energy: -36.808 where: short stacking energy: -34.101 Base-Backbone interact. energy: -0.719 local terms energy: -66.346830 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -6.586 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: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -98.770359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.770359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.770359 (E_RNA) where: Base-Base interactions energy: -43.914 where: short stacking energy: -31.276 Base-Backbone interact. energy: -0.110 local terms energy: -54.745932 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -93.355165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.355165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.355165 (E_RNA) where: Base-Base interactions energy: -32.716 where: short stacking energy: -30.649 Base-Backbone interact. energy: -0.088 local terms energy: -60.550696 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -84.837584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.837584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.837584 (E_RNA) where: Base-Base interactions energy: -33.352 where: short stacking energy: -18.779 Base-Backbone interact. energy: -0.490 local terms energy: -50.995521 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: 4.445 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: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -260.232407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.232407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.232407 (E_RNA) where: Base-Base interactions energy: -175.391 where: short stacking energy: -79.545 Base-Backbone interact. energy: -0.458 local terms energy: -84.383945 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -262.037439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.037439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.037439 (E_RNA) where: Base-Base interactions energy: -181.907 where: short stacking energy: -85.216 Base-Backbone interact. energy: -0.698 local terms energy: -79.432393 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -239.248980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.248980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.248980 (E_RNA) where: Base-Base interactions energy: -158.401 where: short stacking energy: -71.467 Base-Backbone interact. energy: -0.014 local terms energy: -80.834884 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -15.836 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: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -243.530828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.530828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.530828 (E_RNA) where: Base-Base interactions energy: -153.411 where: short stacking energy: -63.173 Base-Backbone interact. energy: -0.005 local terms energy: -90.114611 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -25.362 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: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -152.594299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.594299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.594299 (E_RNA) where: Base-Base interactions energy: -78.947 where: short stacking energy: -41.225 Base-Backbone interact. energy: -0.322 local terms energy: -73.325329 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -134.996432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.996432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.996432 (E_RNA) where: Base-Base interactions energy: -69.372 where: short stacking energy: -42.526 Base-Backbone interact. energy: -0.528 local terms energy: -65.095927 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -6.525 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: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -108.203313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.203313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.203313 (E_RNA) where: Base-Base interactions energy: -41.153 where: short stacking energy: -30.021 Base-Backbone interact. energy: -0.037 local terms energy: -67.013566 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -99.401899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.401899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.401899 (E_RNA) where: Base-Base interactions energy: -33.467 where: short stacking energy: -33.467 Base-Backbone interact. energy: -0.242 local terms energy: -65.693184 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -9.957 flat angles P-C4'-P energy: -14.281 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: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -94.432125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.432125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.432125 (E_RNA) where: Base-Base interactions energy: -38.066 where: short stacking energy: -25.663 Base-Backbone interact. energy: -0.139 local terms energy: -56.227636 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -3.854 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: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -91.899574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.899574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.899574 (E_RNA) where: Base-Base interactions energy: -32.510 where: short stacking energy: -31.804 Base-Backbone interact. energy: 0.124 local terms energy: -59.513616 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -7.783 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: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -268.215276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.215276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.215276 (E_RNA) where: Base-Base interactions energy: -174.470 where: short stacking energy: -74.489 Base-Backbone interact. energy: -0.150 local terms energy: -93.595626 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -263.906692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.906692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.906692 (E_RNA) where: Base-Base interactions energy: -175.765 where: short stacking energy: -76.237 Base-Backbone interact. energy: -0.118 local terms energy: -88.023353 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -254.880140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.880140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.880140 (E_RNA) where: Base-Base interactions energy: -163.134 where: short stacking energy: -80.214 Base-Backbone interact. energy: -0.028 local terms energy: -91.717769 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -22.048 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: 256 Temperature: 1.050000 Total energy: -233.099674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.099674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.099674 (E_RNA) where: Base-Base interactions energy: -152.977 where: short stacking energy: -60.265 Base-Backbone interact. energy: -0.431 local terms energy: -79.691647 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -158.792353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.792353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.792353 (E_RNA) where: Base-Base interactions energy: -91.760 where: short stacking energy: -51.232 Base-Backbone interact. energy: -0.241 local terms energy: -66.791604 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -111.499631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.499631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.499631 (E_RNA) where: Base-Base interactions energy: -43.124 where: short stacking energy: -29.503 Base-Backbone interact. energy: -0.221 local terms energy: -68.154516 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -100.907766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.907766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.907766 (E_RNA) where: Base-Base interactions energy: -31.756 where: short stacking energy: -31.490 Base-Backbone interact. energy: -0.148 local terms energy: -69.003394 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -98.058727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.058727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.058727 (E_RNA) where: Base-Base interactions energy: -43.199 where: short stacking energy: -33.154 Base-Backbone interact. energy: 0.340 local terms energy: -55.199525 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -95.343233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.343233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.343233 (E_RNA) where: Base-Base interactions energy: -38.916 where: short stacking energy: -24.754 Base-Backbone interact. energy: -0.988 local terms energy: -55.439681 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -2.064 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: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -84.829021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.829021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.829021 (E_RNA) where: Base-Base interactions energy: -30.037 where: short stacking energy: -25.743 Base-Backbone interact. energy: -0.033 local terms energy: -54.758336 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -8.055 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: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -271.024179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.024179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.024179 (E_RNA) where: Base-Base interactions energy: -180.386 where: short stacking energy: -82.769 Base-Backbone interact. energy: -0.451 local terms energy: -90.186665 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -21.073 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: 257 Temperature: 0.950000 Total energy: -260.999330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.999330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.999330 (E_RNA) where: Base-Base interactions energy: -172.592 where: short stacking energy: -85.530 Base-Backbone interact. energy: -0.775 local terms energy: -87.631510 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -21.612 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: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -249.771002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.771002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.771002 (E_RNA) where: Base-Base interactions energy: -161.548 where: short stacking energy: -70.188 Base-Backbone interact. energy: -0.004 local terms energy: -88.218501 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -229.563182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.563182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.563182 (E_RNA) where: Base-Base interactions energy: -141.672 where: short stacking energy: -63.565 Base-Backbone interact. energy: -1.361 local terms energy: -86.530340 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -20.074 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -142.256726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.256726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.256726 (E_RNA) where: Base-Base interactions energy: -72.988 where: short stacking energy: -38.492 Base-Backbone interact. energy: -0.146 local terms energy: -69.122277 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -4.701 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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -149.124720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.124720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.124720 (E_RNA) where: Base-Base interactions energy: -82.344 where: short stacking energy: -48.684 Base-Backbone interact. energy: -0.313 local terms energy: -66.467053 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -7.800 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: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -107.292074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.292074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.292074 (E_RNA) where: Base-Base interactions energy: -40.755 where: short stacking energy: -29.542 Base-Backbone interact. energy: -0.131 local terms energy: -66.406681 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -7.471 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: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -113.227774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.227774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.227774 (E_RNA) where: Base-Base interactions energy: -62.286 where: short stacking energy: -38.151 Base-Backbone interact. energy: -0.221 local terms energy: -50.721360 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -6.554 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -4.148 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: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -89.919012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.919012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.919012 (E_RNA) where: Base-Base interactions energy: -29.867 where: short stacking energy: -28.456 Base-Backbone interact. energy: -0.887 local terms energy: -59.164626 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: 1.489 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: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -81.671367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.671367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.671367 (E_RNA) where: Base-Base interactions energy: -28.792 where: short stacking energy: -27.056 Base-Backbone interact. energy: 0.475 local terms energy: -53.353759 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -3.739 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: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -259.957019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.957019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.957019 (E_RNA) where: Base-Base interactions energy: -173.878 where: short stacking energy: -74.193 Base-Backbone interact. energy: -0.925 local terms energy: -85.154530 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -20.649 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: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -262.171655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.171655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.171655 (E_RNA) where: Base-Base interactions energy: -172.412 where: short stacking energy: -74.423 Base-Backbone interact. energy: -0.107 local terms energy: -89.652777 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -19.895 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: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -237.314881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.314881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.314881 (E_RNA) where: Base-Base interactions energy: -158.188 where: short stacking energy: -75.128 Base-Backbone interact. energy: -0.220 local terms energy: -78.907262 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -212.927038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.927038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.927038 (E_RNA) where: Base-Base interactions energy: -137.088 where: short stacking energy: -51.168 Base-Backbone interact. energy: 0.158 local terms energy: -75.997669 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -13.897 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -123.670100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.670100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.670100 (E_RNA) where: Base-Base interactions energy: -51.379 where: short stacking energy: -51.132 Base-Backbone interact. energy: -0.437 local terms energy: -71.854584 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -142.726539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.726539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.726539 (E_RNA) where: Base-Base interactions energy: -80.561 where: short stacking energy: -50.971 Base-Backbone interact. energy: -0.400 local terms energy: -61.765014 where: bonds (distance) C4'-P energy: -10.573 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -3.634 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: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -101.022705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.022705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.022705 (E_RNA) where: Base-Base interactions energy: -36.275 where: short stacking energy: -29.369 Base-Backbone interact. energy: -0.176 local terms energy: -64.571240 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: 0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -115.508397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.508397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.508397 (E_RNA) where: Base-Base interactions energy: -55.322 where: short stacking energy: -37.729 Base-Backbone interact. energy: -0.153 local terms energy: -60.033470 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: -5.100 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -95.087098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.087098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.087098 (E_RNA) where: Base-Base interactions energy: -34.134 where: short stacking energy: -34.134 Base-Backbone interact. energy: 0.600 local terms energy: -61.552323 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -78.250634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.250634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.250634 (E_RNA) where: Base-Base interactions energy: -32.091 where: short stacking energy: -31.085 Base-Backbone interact. energy: 1.516 local terms energy: -47.675365 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: 0.153 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: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -274.041168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.041168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.041168 (E_RNA) where: Base-Base interactions energy: -186.948 where: short stacking energy: -80.002 Base-Backbone interact. energy: -0.632 local terms energy: -86.460951 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -23.443 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: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -256.033411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.033411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.033411 (E_RNA) where: Base-Base interactions energy: -171.861 where: short stacking energy: -67.953 Base-Backbone interact. energy: -0.010 local terms energy: -84.162545 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -240.845693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.845693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.845693 (E_RNA) where: Base-Base interactions energy: -157.756 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.032 local terms energy: -83.058073 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -22.819 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: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -223.987862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.987862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.987862 (E_RNA) where: Base-Base interactions energy: -143.536 where: short stacking energy: -63.782 Base-Backbone interact. energy: -0.017 local terms energy: -80.434770 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -133.564795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.564795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.564795 (E_RNA) where: Base-Base interactions energy: -59.144 where: short stacking energy: -46.648 Base-Backbone interact. energy: -0.118 local terms energy: -74.302889 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -8.540 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -144.941259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.941259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.941259 (E_RNA) where: Base-Base interactions energy: -73.743 where: short stacking energy: -41.919 Base-Backbone interact. energy: -0.142 local terms energy: -71.055372 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -137.895625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.895625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.895625 (E_RNA) where: Base-Base interactions energy: -69.529 where: short stacking energy: -38.020 Base-Backbone interact. energy: 1.292 local terms energy: -69.658773 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -6.873 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: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -103.175255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.175255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.175255 (E_RNA) where: Base-Base interactions energy: -41.187 where: short stacking energy: -26.950 Base-Backbone interact. energy: -0.283 local terms energy: -61.705583 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -12.909 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -92.442769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.442769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.442769 (E_RNA) where: Base-Base interactions energy: -35.562 where: short stacking energy: -33.764 Base-Backbone interact. energy: -0.235 local terms energy: -56.645450 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -91.940141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.940141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.940141 (E_RNA) where: Base-Base interactions energy: -33.191 where: short stacking energy: -21.740 Base-Backbone interact. energy: -0.269 local terms energy: -58.480952 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -8.418 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: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -268.088982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.088982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.088982 (E_RNA) where: Base-Base interactions energy: -179.564 where: short stacking energy: -84.920 Base-Backbone interact. energy: -0.355 local terms energy: -88.170796 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -24.438 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: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -263.301832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.301832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.301832 (E_RNA) where: Base-Base interactions energy: -170.867 where: short stacking energy: -76.888 Base-Backbone interact. energy: -0.007 local terms energy: -92.428653 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -24.787 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: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -243.898715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.898715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.898715 (E_RNA) where: Base-Base interactions energy: -168.184 where: short stacking energy: -72.891 Base-Backbone interact. energy: -0.606 local terms energy: -75.108274 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -16.207 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: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -223.218176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.218176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.218176 (E_RNA) where: Base-Base interactions energy: -134.967 where: short stacking energy: -76.776 Base-Backbone interact. energy: 0.573 local terms energy: -88.823912 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -27.436 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: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -156.933174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.933174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.933174 (E_RNA) where: Base-Base interactions energy: -90.883 where: short stacking energy: -40.821 Base-Backbone interact. energy: -0.049 local terms energy: -66.001123 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -6.302 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -116.197456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.197456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.197456 (E_RNA) where: Base-Base interactions energy: -52.144 where: short stacking energy: -32.613 Base-Backbone interact. energy: -0.132 local terms energy: -63.922145 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -3.979 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: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -139.384505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.384505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.384505 (E_RNA) where: Base-Base interactions energy: -87.408 where: short stacking energy: -36.220 Base-Backbone interact. energy: -1.026 local terms energy: -50.950347 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -2.257 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -105.016002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.016002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.016002 (E_RNA) where: Base-Base interactions energy: -41.048 where: short stacking energy: -40.475 Base-Backbone interact. energy: -0.190 local terms energy: -63.778409 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -103.898831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.898831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.898831 (E_RNA) where: Base-Base interactions energy: -40.897 where: short stacking energy: -29.617 Base-Backbone interact. energy: -0.185 local terms energy: -62.816991 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -7.721 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: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -89.362517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.362517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.362517 (E_RNA) where: Base-Base interactions energy: -26.987 where: short stacking energy: -25.052 Base-Backbone interact. energy: -0.248 local terms energy: -62.127368 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -268.352190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.352190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.352190 (E_RNA) where: Base-Base interactions energy: -176.127 where: short stacking energy: -74.422 Base-Backbone interact. energy: -1.179 local terms energy: -91.046279 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -252.679386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.679386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.679386 (E_RNA) where: Base-Base interactions energy: -176.802 where: short stacking energy: -74.498 Base-Backbone interact. energy: -0.818 local terms energy: -75.058925 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -14.804 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: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -238.637009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.637009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.637009 (E_RNA) where: Base-Base interactions energy: -141.867 where: short stacking energy: -77.755 Base-Backbone interact. energy: -0.051 local terms energy: -96.718722 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -262.666980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.666980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.666980 (E_RNA) where: Base-Base interactions energy: -175.458 where: short stacking energy: -86.385 Base-Backbone interact. energy: -0.001 local terms energy: -87.208525 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -167.400629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.400629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.400629 (E_RNA) where: Base-Base interactions energy: -99.421 where: short stacking energy: -58.937 Base-Backbone interact. energy: -0.007 local terms energy: -67.972914 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -11.534 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -144.901869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.901869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.901869 (E_RNA) where: Base-Base interactions energy: -75.782 where: short stacking energy: -44.560 Base-Backbone interact. energy: -0.835 local terms energy: -68.285219 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -11.653 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: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -105.275527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.275527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.275527 (E_RNA) where: Base-Base interactions energy: -33.490 where: short stacking energy: -33.490 Base-Backbone interact. energy: -0.251 local terms energy: -71.534879 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -5.199 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: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -107.258471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.258471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.258471 (E_RNA) where: Base-Base interactions energy: -46.097 where: short stacking energy: -30.652 Base-Backbone interact. energy: -0.141 local terms energy: -61.021005 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -8.816 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -120.022865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.022865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.022865 (E_RNA) where: Base-Base interactions energy: -62.139 where: short stacking energy: -29.135 Base-Backbone interact. energy: 0.074 local terms energy: -57.957414 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -3.204 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: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -86.602500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.602500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.602500 (E_RNA) where: Base-Base interactions energy: -35.034 where: short stacking energy: -23.530 Base-Backbone interact. energy: -0.931 local terms energy: -50.637957 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -10.832 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -2.169 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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -268.296542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.296542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.296542 (E_RNA) where: Base-Base interactions energy: -184.972 where: short stacking energy: -70.081 Base-Backbone interact. energy: -1.444 local terms energy: -81.881240 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -244.284951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.284951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.284951 (E_RNA) where: Base-Base interactions energy: -158.541 where: short stacking energy: -64.331 Base-Backbone interact. energy: -0.444 local terms energy: -85.299748 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -19.411 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: 262 Temperature: 1.000000 Total energy: -263.262257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.262257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.262257 (E_RNA) where: Base-Base interactions energy: -181.297 where: short stacking energy: -70.454 Base-Backbone interact. energy: -0.100 local terms energy: -81.864764 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -22.816 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: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -227.700623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.700623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.700623 (E_RNA) where: Base-Base interactions energy: -147.871 where: short stacking energy: -67.105 Base-Backbone interact. energy: -0.008 local terms energy: -79.821398 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -147.356883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.356883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.356883 (E_RNA) where: Base-Base interactions energy: -81.837 where: short stacking energy: -51.990 Base-Backbone interact. energy: -0.266 local terms energy: -65.253953 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -6.141 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: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -137.639247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.639247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.639247 (E_RNA) where: Base-Base interactions energy: -73.479 where: short stacking energy: -39.011 Base-Backbone interact. energy: -0.242 local terms energy: -63.918582 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -14.121 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: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -97.431252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.431252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.431252 (E_RNA) where: Base-Base interactions energy: -33.451 where: short stacking energy: -32.028 Base-Backbone interact. energy: -0.564 local terms energy: -63.415921 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -90.755839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.755839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.755839 (E_RNA) where: Base-Base interactions energy: -37.285 where: short stacking energy: -18.126 Base-Backbone interact. energy: -0.236 local terms energy: -53.235066 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: 2.075 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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -94.238119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.238119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.238119 (E_RNA) where: Base-Base interactions energy: -37.779 where: short stacking energy: -33.667 Base-Backbone interact. energy: -0.400 local terms energy: -56.058946 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -6.497 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: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -88.058680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.058680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.058680 (E_RNA) where: Base-Base interactions energy: -27.274 where: short stacking energy: -22.674 Base-Backbone interact. energy: -0.399 local terms energy: -60.385814 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -0.117 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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -262.006084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.006084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.006084 (E_RNA) where: Base-Base interactions energy: -178.770 where: short stacking energy: -77.840 Base-Backbone interact. energy: -0.547 local terms energy: -82.689249 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -19.267 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: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -264.584086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.584086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.584086 (E_RNA) where: Base-Base interactions energy: -178.479 where: short stacking energy: -79.886 Base-Backbone interact. energy: -0.102 local terms energy: -86.003079 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -22.069 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: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -245.873602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.873602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.873602 (E_RNA) where: Base-Base interactions energy: -161.846 where: short stacking energy: -72.049 Base-Backbone interact. energy: 2.476 local terms energy: -86.503130 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -21.104 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: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -222.715747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.715747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.715747 (E_RNA) where: Base-Base interactions energy: -134.083 where: short stacking energy: -59.987 Base-Backbone interact. energy: 1.277 local terms energy: -89.909504 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -16.908 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -147.612094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.612094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.612094 (E_RNA) where: Base-Base interactions energy: -83.312 where: short stacking energy: -47.750 Base-Backbone interact. energy: 0.840 local terms energy: -65.140380 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -112.149391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.149391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.149391 (E_RNA) where: Base-Base interactions energy: -48.213 where: short stacking energy: -28.306 Base-Backbone interact. energy: 0.957 local terms energy: -64.893834 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: 1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -134.461804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.461804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.461804 (E_RNA) where: Base-Base interactions energy: -69.467 where: short stacking energy: -36.219 Base-Backbone interact. energy: -0.293 local terms energy: -64.701828 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -96.958451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.958451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.958451 (E_RNA) where: Base-Base interactions energy: -37.113 where: short stacking energy: -31.631 Base-Backbone interact. energy: -0.085 local terms energy: -59.760984 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -8.252 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: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -105.360676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.360676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.360676 (E_RNA) where: Base-Base interactions energy: -57.325 where: short stacking energy: -31.397 Base-Backbone interact. energy: 0.988 local terms energy: -49.023656 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -2.774 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: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -80.104117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.104117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.104117 (E_RNA) where: Base-Base interactions energy: -26.109 where: short stacking energy: -20.489 Base-Backbone interact. energy: -0.459 local terms energy: -53.536527 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: 5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -269.055375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.055375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.055375 (E_RNA) where: Base-Base interactions energy: -180.469 where: short stacking energy: -79.279 Base-Backbone interact. energy: -0.072 local terms energy: -88.514367 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -22.841 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: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -252.674049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.674049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.674049 (E_RNA) where: Base-Base interactions energy: -165.765 where: short stacking energy: -69.933 Base-Backbone interact. energy: -0.110 local terms energy: -86.798916 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -19.937 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: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -271.122483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.122483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.122483 (E_RNA) where: Base-Base interactions energy: -180.325 where: short stacking energy: -81.362 Base-Backbone interact. energy: -0.353 local terms energy: -90.445074 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -21.751 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: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -258.040607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.040607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.040607 (E_RNA) where: Base-Base interactions energy: -179.742 where: short stacking energy: -81.035 Base-Backbone interact. energy: -0.054 local terms energy: -78.244198 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -18.582 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: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -116.658788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.658788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.658788 (E_RNA) where: Base-Base interactions energy: -37.788 where: short stacking energy: -37.788 Base-Backbone interact. energy: -0.123 local terms energy: -78.746999 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -9.440 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -142.458946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.458946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.458946 (E_RNA) where: Base-Base interactions energy: -86.127 where: short stacking energy: -38.477 Base-Backbone interact. energy: -0.273 local terms energy: -56.058223 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -7.571 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -4.380 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: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -140.476510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.476510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.476510 (E_RNA) where: Base-Base interactions energy: -81.259 where: short stacking energy: -48.648 Base-Backbone interact. energy: -0.307 local terms energy: -58.910231 where: bonds (distance) C4'-P energy: -9.268 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -4.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -92.153331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.153331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.153331 (E_RNA) where: Base-Base interactions energy: -31.040 where: short stacking energy: -23.263 Base-Backbone interact. energy: -0.107 local terms energy: -61.006097 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -2.882 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: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -103.273828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.273828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.273828 (E_RNA) where: Base-Base interactions energy: -35.512 where: short stacking energy: -33.703 Base-Backbone interact. energy: -0.163 local terms energy: -67.599467 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -8.931 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: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -121.706557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.706557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.706557 (E_RNA) where: Base-Base interactions energy: -71.594 where: short stacking energy: -31.465 Base-Backbone interact. energy: -0.073 local terms energy: -50.039885 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -9.215 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -267.600713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.600713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.600713 (E_RNA) where: Base-Base interactions energy: -172.991 where: short stacking energy: -84.147 Base-Backbone interact. energy: -0.579 local terms energy: -94.030674 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -26.446 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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -265.749723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.749723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.749723 (E_RNA) where: Base-Base interactions energy: -170.791 where: short stacking energy: -82.950 Base-Backbone interact. energy: -0.884 local terms energy: -94.074719 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -27.250 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: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -240.248853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.248853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.248853 (E_RNA) where: Base-Base interactions energy: -152.199 where: short stacking energy: -66.971 Base-Backbone interact. energy: -0.496 local terms energy: -87.553618 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -250.988765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.988765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.988765 (E_RNA) where: Base-Base interactions energy: -166.325 where: short stacking energy: -72.982 Base-Backbone interact. energy: -0.237 local terms energy: -84.426820 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -140.869291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.869291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.869291 (E_RNA) where: Base-Base interactions energy: -79.259 where: short stacking energy: -35.879 Base-Backbone interact. energy: -0.228 local terms energy: -61.381686 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -2.610 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: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -138.706503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.706503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.706503 (E_RNA) where: Base-Base interactions energy: -73.736 where: short stacking energy: -32.946 Base-Backbone interact. energy: 0.469 local terms energy: -65.439890 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -9.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -117.820835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.820835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.820835 (E_RNA) where: Base-Base interactions energy: -54.043 where: short stacking energy: -23.251 Base-Backbone interact. energy: -0.101 local terms energy: -63.676369 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -11.092 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: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -103.845043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.845043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.845043 (E_RNA) where: Base-Base interactions energy: -52.754 where: short stacking energy: -35.231 Base-Backbone interact. energy: 0.047 local terms energy: -51.138465 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: 0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -109.039090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.039090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.039090 (E_RNA) where: Base-Base interactions energy: -53.386 where: short stacking energy: -27.532 Base-Backbone interact. energy: -0.148 local terms energy: -55.505147 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -9.507 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: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -126.272802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.272802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.272802 (E_RNA) where: Base-Base interactions energy: -69.504 where: short stacking energy: -36.133 Base-Backbone interact. energy: -0.083 local terms energy: -56.685191 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -273.413405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.413405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.413405 (E_RNA) where: Base-Base interactions energy: -179.368 where: short stacking energy: -74.938 Base-Backbone interact. energy: -0.166 local terms energy: -93.879744 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -250.739670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.739670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.739670 (E_RNA) where: Base-Base interactions energy: -165.252 where: short stacking energy: -67.841 Base-Backbone interact. energy: 0.233 local terms energy: -85.720671 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -237.344122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.344122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.344122 (E_RNA) where: Base-Base interactions energy: -150.314 where: short stacking energy: -77.086 Base-Backbone interact. energy: -0.013 local terms energy: -87.016783 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -217.183341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.183341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.183341 (E_RNA) where: Base-Base interactions energy: -131.189 where: short stacking energy: -72.119 Base-Backbone interact. energy: -0.003 local terms energy: -85.991251 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -179.093340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.093340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.093340 (E_RNA) where: Base-Base interactions energy: -102.480 where: short stacking energy: -52.039 Base-Backbone interact. energy: -1.445 local terms energy: -75.168554 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -10.759 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: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -166.290499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.290499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.290499 (E_RNA) where: Base-Base interactions energy: -96.462 where: short stacking energy: -60.842 Base-Backbone interact. energy: -0.039 local terms energy: -69.789700 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -15.438 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: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -99.725290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.725290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.725290 (E_RNA) where: Base-Base interactions energy: -41.902 where: short stacking energy: -35.459 Base-Backbone interact. energy: -0.029 local terms energy: -57.794695 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -98.848116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.848116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.848116 (E_RNA) where: Base-Base interactions energy: -37.988 where: short stacking energy: -37.988 Base-Backbone interact. energy: 1.563 local terms energy: -62.423266 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -4.268 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: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -116.833036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.833036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.833036 (E_RNA) where: Base-Base interactions energy: -56.529 where: short stacking energy: -37.851 Base-Backbone interact. energy: -0.743 local terms energy: -59.561652 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -120.255681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.255681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.255681 (E_RNA) where: Base-Base interactions energy: -62.297 where: short stacking energy: -29.980 Base-Backbone interact. energy: 0.380 local terms energy: -58.338319 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -0.426 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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -270.116822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.116822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.116822 (E_RNA) where: Base-Base interactions energy: -181.896 where: short stacking energy: -84.524 Base-Backbone interact. energy: -0.652 local terms energy: -87.569183 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -23.649 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: 267 Temperature: 0.950000 Total energy: -253.636435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.636435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.636435 (E_RNA) where: Base-Base interactions energy: -163.809 where: short stacking energy: -74.094 Base-Backbone interact. energy: -0.266 local terms energy: -89.561233 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -23.268 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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -239.229566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.229566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.229566 (E_RNA) where: Base-Base interactions energy: -154.778 where: short stacking energy: -68.364 Base-Backbone interact. energy: -0.412 local terms energy: -84.039571 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -16.396 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -214.105246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.105246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.105246 (E_RNA) where: Base-Base interactions energy: -139.861 where: short stacking energy: -59.368 Base-Backbone interact. energy: -0.893 local terms energy: -73.350985 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -19.299 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: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -178.470162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.470162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.470162 (E_RNA) where: Base-Base interactions energy: -104.181 where: short stacking energy: -54.143 Base-Backbone interact. energy: -0.357 local terms energy: -73.932147 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -15.812 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: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -152.281437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.281437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.281437 (E_RNA) where: Base-Base interactions energy: -80.383 where: short stacking energy: -47.996 Base-Backbone interact. energy: -0.088 local terms energy: -71.810198 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -12.293 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: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -96.110496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.110496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.110496 (E_RNA) where: Base-Base interactions energy: -45.242 where: short stacking energy: -36.809 Base-Backbone interact. energy: -0.199 local terms energy: -50.670214 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -1.004 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: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -106.803760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.803760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.803760 (E_RNA) where: Base-Base interactions energy: -44.960 where: short stacking energy: -37.536 Base-Backbone interact. energy: -0.398 local terms energy: -61.446023 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -86.469708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.469708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.469708 (E_RNA) where: Base-Base interactions energy: -33.713 where: short stacking energy: -25.562 Base-Backbone interact. energy: -0.156 local terms energy: -52.600742 where: bonds (distance) C4'-P energy: -9.054 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -134.908896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.908896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.908896 (E_RNA) where: Base-Base interactions energy: -72.902 where: short stacking energy: -43.489 Base-Backbone interact. energy: -0.592 local terms energy: -61.414829 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -10.344 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: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -268.892291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.892291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.892291 (E_RNA) where: Base-Base interactions energy: -181.945 where: short stacking energy: -75.037 Base-Backbone interact. energy: -0.063 local terms energy: -86.884592 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -20.751 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: 268 Temperature: 0.950000 Total energy: -242.361937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.361937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.361937 (E_RNA) where: Base-Base interactions energy: -155.165 where: short stacking energy: -70.321 Base-Backbone interact. energy: 0.527 local terms energy: -87.723490 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -17.748 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -241.048970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.048970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.048970 (E_RNA) where: Base-Base interactions energy: -167.419 where: short stacking energy: -62.140 Base-Backbone interact. energy: -0.218 local terms energy: -73.412074 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -9.833 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -246.439704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.439704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.439704 (E_RNA) where: Base-Base interactions energy: -155.888 where: short stacking energy: -73.751 Base-Backbone interact. energy: -0.102 local terms energy: -90.449487 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -22.840 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: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -174.478295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.478295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.478295 (E_RNA) where: Base-Base interactions energy: -101.661 where: short stacking energy: -53.314 Base-Backbone interact. energy: -0.123 local terms energy: -72.694646 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -10.904 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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -171.372417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.372417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.372417 (E_RNA) where: Base-Base interactions energy: -105.416 where: short stacking energy: -41.648 Base-Backbone interact. energy: -0.443 local terms energy: -65.513156 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -102.172593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.172593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.172593 (E_RNA) where: Base-Base interactions energy: -43.228 where: short stacking energy: -37.406 Base-Backbone interact. energy: -0.220 local terms energy: -58.724625 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -2.915 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: 268 Temperature: 1.250000 Total energy: -155.994670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.994670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.994670 (E_RNA) where: Base-Base interactions energy: -81.427 where: short stacking energy: -53.409 Base-Backbone interact. energy: -0.127 local terms energy: -74.441530 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -87.007372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.007372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.007372 (E_RNA) where: Base-Base interactions energy: -30.142 where: short stacking energy: -29.687 Base-Backbone interact. energy: -0.146 local terms energy: -56.718660 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -110.758720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.758720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.758720 (E_RNA) where: Base-Base interactions energy: -55.242 where: short stacking energy: -34.185 Base-Backbone interact. energy: -0.095 local terms energy: -55.421747 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -281.835574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.835574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.835574 (E_RNA) where: Base-Base interactions energy: -190.111 where: short stacking energy: -81.470 Base-Backbone interact. energy: 0.831 local terms energy: -92.555937 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -21.736 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: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -254.413683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.413683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.413683 (E_RNA) where: Base-Base interactions energy: -166.434 where: short stacking energy: -81.599 Base-Backbone interact. energy: -0.003 local terms energy: -87.977026 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -227.703674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.703674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.703674 (E_RNA) where: Base-Base interactions energy: -144.811 where: short stacking energy: -59.938 Base-Backbone interact. energy: -0.379 local terms energy: -82.514510 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -15.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -219.913383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.913383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.913383 (E_RNA) where: Base-Base interactions energy: -140.479 where: short stacking energy: -67.317 Base-Backbone interact. energy: -0.266 local terms energy: -79.167617 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -164.147641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.147641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.147641 (E_RNA) where: Base-Base interactions energy: -93.289 where: short stacking energy: -46.814 Base-Backbone interact. energy: 0.450 local terms energy: -71.309201 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -9.038 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: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -194.597439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.597439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.597439 (E_RNA) where: Base-Base interactions energy: -120.086 where: short stacking energy: -59.109 Base-Backbone interact. energy: -0.160 local terms energy: -74.351869 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -94.665285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.665285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.665285 (E_RNA) where: Base-Base interactions energy: -43.907 where: short stacking energy: -26.384 Base-Backbone interact. energy: 0.515 local terms energy: -51.273446 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -96.013441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.013441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.013441 (E_RNA) where: Base-Base interactions energy: -36.836 where: short stacking energy: -35.619 Base-Backbone interact. energy: -0.172 local terms energy: -59.006038 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -1.641 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: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -130.897257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.897257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.897257 (E_RNA) where: Base-Base interactions energy: -69.419 where: short stacking energy: -36.270 Base-Backbone interact. energy: -0.965 local terms energy: -60.513772 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -7.770 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: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -109.127594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.127594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.127594 (E_RNA) where: Base-Base interactions energy: -53.761 where: short stacking energy: -32.237 Base-Backbone interact. energy: 0.175 local terms energy: -55.541578 where: bonds (distance) C4'-P energy: -7.846 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -11.143 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: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -272.668061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.668061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.668061 (E_RNA) where: Base-Base interactions energy: -189.705 where: short stacking energy: -81.026 Base-Backbone interact. energy: -0.156 local terms energy: -82.807917 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -20.922 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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -261.175500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.175500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.175500 (E_RNA) where: Base-Base interactions energy: -170.782 where: short stacking energy: -81.584 Base-Backbone interact. energy: -0.036 local terms energy: -90.357396 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -22.562 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: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -228.063378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.063378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.063378 (E_RNA) where: Base-Base interactions energy: -147.693 where: short stacking energy: -71.131 Base-Backbone interact. energy: -0.228 local terms energy: -80.142193 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -227.669209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.669209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.669209 (E_RNA) where: Base-Base interactions energy: -152.726 where: short stacking energy: -68.209 Base-Backbone interact. energy: -0.845 local terms energy: -74.097938 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -17.528 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: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -213.652115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.652115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.652115 (E_RNA) where: Base-Base interactions energy: -133.253 where: short stacking energy: -59.988 Base-Backbone interact. energy: -0.513 local terms energy: -79.885992 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -17.479 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: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -149.337757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.337757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.337757 (E_RNA) where: Base-Base interactions energy: -89.039 where: short stacking energy: -45.691 Base-Backbone interact. energy: 0.446 local terms energy: -60.744132 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -110.722124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.722124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.722124 (E_RNA) where: Base-Base interactions energy: -59.641 where: short stacking energy: -51.208 Base-Backbone interact. energy: -0.083 local terms energy: -50.997810 where: bonds (distance) C4'-P energy: -8.360 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -5.997 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: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -95.269747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.269747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.269747 (E_RNA) where: Base-Base interactions energy: -37.219 where: short stacking energy: -31.691 Base-Backbone interact. energy: -0.685 local terms energy: -57.365555 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -9.385 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -0.275 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: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -100.381381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.381381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.381381 (E_RNA) where: Base-Base interactions energy: -53.336 where: short stacking energy: -21.393 Base-Backbone interact. energy: -0.089 local terms energy: -46.956912 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -9.541 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: 1.167 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: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -103.455511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.455511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.455511 (E_RNA) where: Base-Base interactions energy: -43.702 where: short stacking energy: -39.801 Base-Backbone interact. energy: -0.124 local terms energy: -59.629171 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -6.898 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: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -268.683420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.683420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.683420 (E_RNA) where: Base-Base interactions energy: -172.139 where: short stacking energy: -73.417 Base-Backbone interact. energy: 0.341 local terms energy: -96.885345 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -22.821 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -246.529644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.529644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.529644 (E_RNA) where: Base-Base interactions energy: -156.605 where: short stacking energy: -66.036 Base-Backbone interact. energy: -0.360 local terms energy: -89.564980 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -20.612 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: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -232.372516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.372516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.372516 (E_RNA) where: Base-Base interactions energy: -149.643 where: short stacking energy: -73.053 Base-Backbone interact. energy: -0.026 local terms energy: -82.703481 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -19.094 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -246.853639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.853639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.853639 (E_RNA) where: Base-Base interactions energy: -168.521 where: short stacking energy: -74.357 Base-Backbone interact. energy: -0.630 local terms energy: -77.702233 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -21.917 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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -195.310103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.310103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.310103 (E_RNA) where: Base-Base interactions energy: -124.554 where: short stacking energy: -55.126 Base-Backbone interact. energy: -1.184 local terms energy: -69.571970 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -172.787632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.787632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.787632 (E_RNA) where: Base-Base interactions energy: -96.721 where: short stacking energy: -49.229 Base-Backbone interact. energy: -0.253 local terms energy: -75.813208 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -15.508 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -112.738468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.738468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.738468 (E_RNA) where: Base-Base interactions energy: -46.994 where: short stacking energy: -23.007 Base-Backbone interact. energy: -0.540 local terms energy: -65.203699 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -96.976427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.976427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.976427 (E_RNA) where: Base-Base interactions energy: -33.298 where: short stacking energy: -33.298 Base-Backbone interact. energy: -0.177 local terms energy: -63.501363 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -99.852618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.852618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.852618 (E_RNA) where: Base-Base interactions energy: -47.898 where: short stacking energy: -31.838 Base-Backbone interact. energy: -0.217 local terms energy: -51.737559 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -9.961 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -3.209 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: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -81.421600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.421600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.421600 (E_RNA) where: Base-Base interactions energy: -23.944 where: short stacking energy: -18.352 Base-Backbone interact. energy: 0.157 local terms energy: -57.633926 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -274.180921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.180921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.180921 (E_RNA) where: Base-Base interactions energy: -188.897 where: short stacking energy: -83.514 Base-Backbone interact. energy: -0.085 local terms energy: -85.199405 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -25.036 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: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -258.426073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.426073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.426073 (E_RNA) where: Base-Base interactions energy: -160.641 where: short stacking energy: -72.854 Base-Backbone interact. energy: -0.436 local terms energy: -97.349186 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -23.856 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: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -246.425135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.425135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.425135 (E_RNA) where: Base-Base interactions energy: -156.683 where: short stacking energy: -68.077 Base-Backbone interact. energy: -0.623 local terms energy: -89.118695 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -242.980644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.980644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.980644 (E_RNA) where: Base-Base interactions energy: -156.391 where: short stacking energy: -76.463 Base-Backbone interact. energy: -0.041 local terms energy: -86.548424 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -22.417 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: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -204.961453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.961453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.961453 (E_RNA) where: Base-Base interactions energy: -130.522 where: short stacking energy: -60.814 Base-Backbone interact. energy: -0.037 local terms energy: -74.402106 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -13.593 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: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -149.348374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.348374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.348374 (E_RNA) where: Base-Base interactions energy: -78.839 where: short stacking energy: -43.228 Base-Backbone interact. energy: -0.213 local terms energy: -70.296643 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -10.918 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: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -94.917782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.917782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.917782 (E_RNA) where: Base-Base interactions energy: -40.193 where: short stacking energy: -34.215 Base-Backbone interact. energy: -0.005 local terms energy: -54.719854 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -2.619 tors. eta vs tors. theta energy: -3.344 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: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -111.663377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.663377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.663377 (E_RNA) where: Base-Base interactions energy: -61.670 where: short stacking energy: -21.962 Base-Backbone interact. energy: 1.745 local terms energy: -51.738358 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -98.491169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.491169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.491169 (E_RNA) where: Base-Base interactions energy: -28.720 where: short stacking energy: -27.908 Base-Backbone interact. energy: -0.376 local terms energy: -69.395291 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -92.609220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.609220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.609220 (E_RNA) where: Base-Base interactions energy: -44.354 where: short stacking energy: -42.355 Base-Backbone interact. energy: -0.045 local terms energy: -48.210098 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -9.466 flat angles P-C4'-P energy: -7.516 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: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -279.911120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.911120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.911120 (E_RNA) where: Base-Base interactions energy: -190.155 where: short stacking energy: -78.687 Base-Backbone interact. energy: -0.052 local terms energy: -89.704104 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -20.250 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: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -263.746447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.746447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.746447 (E_RNA) where: Base-Base interactions energy: -172.449 where: short stacking energy: -84.544 Base-Backbone interact. energy: -0.649 local terms energy: -90.649242 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -24.713 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: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -245.660565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.660565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.660565 (E_RNA) where: Base-Base interactions energy: -163.626 where: short stacking energy: -71.243 Base-Backbone interact. energy: -0.020 local terms energy: -82.014644 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -20.881 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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -241.375842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.375842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.375842 (E_RNA) where: Base-Base interactions energy: -156.508 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.170 local terms energy: -84.697978 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -238.531639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.531639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.531639 (E_RNA) where: Base-Base interactions energy: -157.081 where: short stacking energy: -68.713 Base-Backbone interact. energy: -0.103 local terms energy: -81.347894 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -20.245 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: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -151.751249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.751249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.751249 (E_RNA) where: Base-Base interactions energy: -83.243 where: short stacking energy: -53.007 Base-Backbone interact. energy: -0.036 local terms energy: -68.472757 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -101.172077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.172077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.172077 (E_RNA) where: Base-Base interactions energy: -37.345 where: short stacking energy: -29.561 Base-Backbone interact. energy: -0.538 local terms energy: -63.289714 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -95.850563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.850563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.850563 (E_RNA) where: Base-Base interactions energy: -31.471 where: short stacking energy: -31.471 Base-Backbone interact. energy: -0.224 local terms energy: -64.156276 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -0.683 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: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -102.913846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.913846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.913846 (E_RNA) where: Base-Base interactions energy: -41.438 where: short stacking energy: -36.948 Base-Backbone interact. energy: 2.016 local terms energy: -63.491377 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -95.852802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.852802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.852802 (E_RNA) where: Base-Base interactions energy: -38.785 where: short stacking energy: -30.527 Base-Backbone interact. energy: 2.396 local terms energy: -59.463946 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: 0.106 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: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -270.850194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.850194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.850194 (E_RNA) where: Base-Base interactions energy: -183.509 where: short stacking energy: -81.432 Base-Backbone interact. energy: 1.393 local terms energy: -88.734097 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -12.669 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: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -254.860278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.860278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.860278 (E_RNA) where: Base-Base interactions energy: -172.073 where: short stacking energy: -81.179 Base-Backbone interact. energy: -0.072 local terms energy: -82.715352 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -11.226 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -256.558150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.558150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.558150 (E_RNA) where: Base-Base interactions energy: -169.740 where: short stacking energy: -80.266 Base-Backbone interact. energy: -0.022 local terms energy: -86.795920 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -27.503 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: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -243.413056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.413056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.413056 (E_RNA) where: Base-Base interactions energy: -157.635 where: short stacking energy: -79.813 Base-Backbone interact. energy: 0.733 local terms energy: -86.511042 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -23.502 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: 274 Temperature: 1.100000 Total energy: -221.758520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.758520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.758520 (E_RNA) where: Base-Base interactions energy: -137.037 where: short stacking energy: -62.969 Base-Backbone interact. energy: -0.651 local terms energy: -84.070834 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -22.973 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -150.681872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.681872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.681872 (E_RNA) where: Base-Base interactions energy: -78.401 where: short stacking energy: -45.637 Base-Backbone interact. energy: -0.178 local terms energy: -72.103403 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -14.722 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -110.209794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.209794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.209794 (E_RNA) where: Base-Base interactions energy: -48.607 where: short stacking energy: -31.490 Base-Backbone interact. energy: 0.534 local terms energy: -62.136843 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -4.577 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: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -99.755765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.755765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.755765 (E_RNA) where: Base-Base interactions energy: -40.708 where: short stacking energy: -31.771 Base-Backbone interact. energy: -1.717 local terms energy: -57.330498 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -3.819 tors. eta vs tors. theta energy: -4.212 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: 274 Temperature: 1.300000 Total energy: -97.580309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.580309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.580309 (E_RNA) where: Base-Base interactions energy: -45.453 where: short stacking energy: -39.307 Base-Backbone interact. energy: -0.380 local terms energy: -51.747747 where: bonds (distance) C4'-P energy: -5.830 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -7.756 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: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -99.672034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.672034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.672034 (E_RNA) where: Base-Base interactions energy: -40.705 where: short stacking energy: -24.957 Base-Backbone interact. energy: 2.436 local terms energy: -61.403452 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -275.462399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.462399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.462399 (E_RNA) where: Base-Base interactions energy: -183.780 where: short stacking energy: -83.752 Base-Backbone interact. energy: -0.579 local terms energy: -91.103297 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -19.423 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: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -254.043335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.043335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.043335 (E_RNA) where: Base-Base interactions energy: -174.951 where: short stacking energy: -73.640 Base-Backbone interact. energy: 0.264 local terms energy: -79.356912 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -20.610 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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -247.318362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.318362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.318362 (E_RNA) where: Base-Base interactions energy: -162.271 where: short stacking energy: -74.199 Base-Backbone interact. energy: -0.056 local terms energy: -84.990984 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -19.192 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: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -235.114967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.114967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.114967 (E_RNA) where: Base-Base interactions energy: -155.060 where: short stacking energy: -73.427 Base-Backbone interact. energy: -0.316 local terms energy: -79.738664 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -209.486412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.486412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.486412 (E_RNA) where: Base-Base interactions energy: -129.911 where: short stacking energy: -55.925 Base-Backbone interact. energy: -0.151 local terms energy: -79.424728 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -157.464890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.464890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.464890 (E_RNA) where: Base-Base interactions energy: -84.672 where: short stacking energy: -46.649 Base-Backbone interact. energy: -0.193 local terms energy: -72.600442 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -9.528 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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -112.601935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.601935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.601935 (E_RNA) where: Base-Base interactions energy: -43.392 where: short stacking energy: -39.246 Base-Backbone interact. energy: -0.127 local terms energy: -69.083759 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -9.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -91.406956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.406956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.406956 (E_RNA) where: Base-Base interactions energy: -42.648 where: short stacking energy: -33.129 Base-Backbone interact. energy: -0.133 local terms energy: -48.626211 where: bonds (distance) C4'-P energy: -9.782 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -3.161 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -92.399336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.399336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.399336 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -28.523 Base-Backbone interact. energy: -0.298 local terms energy: -46.226831 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -11.285 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: 6.193 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: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -83.359763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.359763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.359763 (E_RNA) where: Base-Base interactions energy: -24.859 where: short stacking energy: -21.818 Base-Backbone interact. energy: -0.499 local terms energy: -58.001761 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: 3.679 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: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -270.694778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.694778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.694778 (E_RNA) where: Base-Base interactions energy: -184.437 where: short stacking energy: -77.608 Base-Backbone interact. energy: -0.198 local terms energy: -86.059487 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -249.251188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.251188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.251188 (E_RNA) where: Base-Base interactions energy: -165.153 where: short stacking energy: -76.011 Base-Backbone interact. energy: -0.034 local terms energy: -84.064024 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -27.557 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: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -243.330977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.330977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.330977 (E_RNA) where: Base-Base interactions energy: -162.689 where: short stacking energy: -76.713 Base-Backbone interact. energy: -0.428 local terms energy: -80.213969 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -20.978 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: 276 Temperature: 1.050000 Total energy: -240.771021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.771021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.771021 (E_RNA) where: Base-Base interactions energy: -151.524 where: short stacking energy: -67.693 Base-Backbone interact. energy: -0.008 local terms energy: -89.238961 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -22.006 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: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -198.692327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.692327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.692327 (E_RNA) where: Base-Base interactions energy: -122.854 where: short stacking energy: -73.711 Base-Backbone interact. energy: 0.772 local terms energy: -76.610621 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -9.155 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: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -185.403201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.403201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.403201 (E_RNA) where: Base-Base interactions energy: -111.163 where: short stacking energy: -63.877 Base-Backbone interact. energy: -3.665 local terms energy: -70.575356 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -7.728 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -12.971 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: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -109.385708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.385708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.385708 (E_RNA) where: Base-Base interactions energy: -37.459 where: short stacking energy: -32.731 Base-Backbone interact. energy: -0.731 local terms energy: -71.195514 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -4.913 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: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -106.483666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.483666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.483666 (E_RNA) where: Base-Base interactions energy: -46.744 where: short stacking energy: -39.621 Base-Backbone interact. energy: -0.147 local terms energy: -59.592798 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -9.752 flat angles P-C4'-P energy: -9.912 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: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -93.020211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.020211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.020211 (E_RNA) where: Base-Base interactions energy: -38.657 where: short stacking energy: -35.080 Base-Backbone interact. energy: -0.278 local terms energy: -54.085547 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -11.098 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: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -98.187884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.187884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.187884 (E_RNA) where: Base-Base interactions energy: -42.823 where: short stacking energy: -35.967 Base-Backbone interact. energy: 0.403 local terms energy: -55.767893 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -267.934341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.934341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.934341 (E_RNA) where: Base-Base interactions energy: -174.993 where: short stacking energy: -67.558 Base-Backbone interact. energy: -0.880 local terms energy: -92.061522 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -20.207 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: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -265.327103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.327103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.327103 (E_RNA) where: Base-Base interactions energy: -170.875 where: short stacking energy: -85.159 Base-Backbone interact. energy: -0.111 local terms energy: -94.341152 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -24.935 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -243.857714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.857714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.857714 (E_RNA) where: Base-Base interactions energy: -158.037 where: short stacking energy: -69.978 Base-Backbone interact. energy: -0.007 local terms energy: -85.812845 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -249.878293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.878293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.878293 (E_RNA) where: Base-Base interactions energy: -163.231 where: short stacking energy: -77.067 Base-Backbone interact. energy: -0.322 local terms energy: -86.324671 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -21.944 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -198.612090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.612090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.612090 (E_RNA) where: Base-Base interactions energy: -131.230 where: short stacking energy: -51.514 Base-Backbone interact. energy: -0.585 local terms energy: -66.796505 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -11.469 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: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -134.328202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.328202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.328202 (E_RNA) where: Base-Base interactions energy: -68.353 where: short stacking energy: -34.192 Base-Backbone interact. energy: -0.264 local terms energy: -65.711830 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -7.282 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: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -101.250606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.250606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.250606 (E_RNA) where: Base-Base interactions energy: -40.549 where: short stacking energy: -36.271 Base-Backbone interact. energy: 0.107 local terms energy: -60.808857 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: 1.207 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: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -99.128175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.128175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.128175 (E_RNA) where: Base-Base interactions energy: -38.858 where: short stacking energy: -30.947 Base-Backbone interact. energy: -0.155 local terms energy: -60.115432 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -11.300 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -0.551 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: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -129.987146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.987146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.987146 (E_RNA) where: Base-Base interactions energy: -67.821 where: short stacking energy: -46.390 Base-Backbone interact. energy: -0.096 local terms energy: -62.070298 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -9.090 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: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -105.850289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.850289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.850289 (E_RNA) where: Base-Base interactions energy: -49.944 where: short stacking energy: -26.968 Base-Backbone interact. energy: -0.195 local terms energy: -55.711481 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: 0.252 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -247.494627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.494627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.494627 (E_RNA) where: Base-Base interactions energy: -161.609 where: short stacking energy: -66.521 Base-Backbone interact. energy: -1.380 local terms energy: -84.505291 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -261.527207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.527207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.527207 (E_RNA) where: Base-Base interactions energy: -173.601 where: short stacking energy: -72.028 Base-Backbone interact. energy: -0.841 local terms energy: -87.084791 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -21.441 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: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -243.062655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.062655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.062655 (E_RNA) where: Base-Base interactions energy: -160.282 where: short stacking energy: -74.047 Base-Backbone interact. energy: 0.573 local terms energy: -83.354470 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -20.778 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: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -223.436035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.436035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.436035 (E_RNA) where: Base-Base interactions energy: -145.717 where: short stacking energy: -69.000 Base-Backbone interact. energy: -0.035 local terms energy: -77.684622 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -17.861 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -200.539972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.539972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.539972 (E_RNA) where: Base-Base interactions energy: -127.178 where: short stacking energy: -60.264 Base-Backbone interact. energy: -0.734 local terms energy: -72.628000 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -17.792 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: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -110.276625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.276625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.276625 (E_RNA) where: Base-Base interactions energy: -50.604 where: short stacking energy: -37.860 Base-Backbone interact. energy: 1.546 local terms energy: -61.218268 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -109.901890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.901890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.901890 (E_RNA) where: Base-Base interactions energy: -53.185 where: short stacking energy: -49.063 Base-Backbone interact. energy: 0.164 local terms energy: -56.881282 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -4.392 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: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -93.367332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.367332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.367332 (E_RNA) where: Base-Base interactions energy: -37.453 where: short stacking energy: -29.682 Base-Backbone interact. energy: -0.183 local terms energy: -55.731897 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: 1.041 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: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -95.223318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.223318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.223318 (E_RNA) where: Base-Base interactions energy: -26.817 where: short stacking energy: -26.181 Base-Backbone interact. energy: -0.020 local terms energy: -68.386605 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -5.553 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: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -75.384174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.384174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.384174 (E_RNA) where: Base-Base interactions energy: -22.963 where: short stacking energy: -20.735 Base-Backbone interact. energy: -0.378 local terms energy: -52.043233 where: bonds (distance) C4'-P energy: -10.735 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -12.116 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: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -260.302842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.302842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.302842 (E_RNA) where: Base-Base interactions energy: -169.505 where: short stacking energy: -74.570 Base-Backbone interact. energy: -2.165 local terms energy: -88.632577 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -23.208 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: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -252.799071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.799071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.799071 (E_RNA) where: Base-Base interactions energy: -165.769 where: short stacking energy: -83.314 Base-Backbone interact. energy: -0.060 local terms energy: -86.969604 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -24.599 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: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -249.119901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.119901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.119901 (E_RNA) where: Base-Base interactions energy: -166.357 where: short stacking energy: -70.386 Base-Backbone interact. energy: -0.026 local terms energy: -82.736605 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -16.116 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: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -223.439067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.439067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.439067 (E_RNA) where: Base-Base interactions energy: -159.303 where: short stacking energy: -75.758 Base-Backbone interact. energy: -0.146 local terms energy: -63.990416 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -9.413 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -18.345 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -195.628285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.628285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.628285 (E_RNA) where: Base-Base interactions energy: -113.740 where: short stacking energy: -57.701 Base-Backbone interact. energy: -0.123 local terms energy: -81.765265 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -11.576 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: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -163.435399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.435399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.435399 (E_RNA) where: Base-Base interactions energy: -95.186 where: short stacking energy: -51.334 Base-Backbone interact. energy: 0.191 local terms energy: -68.440124 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -6.951 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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -107.022316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.022316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.022316 (E_RNA) where: Base-Base interactions energy: -48.600 where: short stacking energy: -29.548 Base-Backbone interact. energy: 0.114 local terms energy: -58.536242 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -3.007 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: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -102.434491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.434491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.434491 (E_RNA) where: Base-Base interactions energy: -33.751 where: short stacking energy: -27.113 Base-Backbone interact. energy: -1.033 local terms energy: -67.650356 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -93.583293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.583293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.583293 (E_RNA) where: Base-Base interactions energy: -36.816 where: short stacking energy: -18.580 Base-Backbone interact. energy: 0.738 local terms energy: -57.505246 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -90.258653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.258653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.258653 (E_RNA) where: Base-Base interactions energy: -46.852 where: short stacking energy: -30.091 Base-Backbone interact. energy: 1.533 local terms energy: -44.940172 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -3.966 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -0.001 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: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -260.013512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.013512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.013512 (E_RNA) where: Base-Base interactions energy: -175.234 where: short stacking energy: -78.364 Base-Backbone interact. energy: -0.101 local terms energy: -84.679043 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -23.042 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: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -261.318705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.318705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.318705 (E_RNA) where: Base-Base interactions energy: -170.178 where: short stacking energy: -74.618 Base-Backbone interact. energy: 0.101 local terms energy: -91.242208 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -20.909 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: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -223.555302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.555302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.555302 (E_RNA) where: Base-Base interactions energy: -153.938 where: short stacking energy: -72.756 Base-Backbone interact. energy: -0.042 local terms energy: -69.575779 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -4.545 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -240.432648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.432648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.432648 (E_RNA) where: Base-Base interactions energy: -151.680 where: short stacking energy: -70.810 Base-Backbone interact. energy: -0.139 local terms energy: -88.613309 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -171.910302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.910302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.910302 (E_RNA) where: Base-Base interactions energy: -102.071 where: short stacking energy: -48.384 Base-Backbone interact. energy: -0.311 local terms energy: -69.528568 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -177.773563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.773563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.773563 (E_RNA) where: Base-Base interactions energy: -100.362 where: short stacking energy: -49.405 Base-Backbone interact. energy: -0.409 local terms energy: -77.002076 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -11.696 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -93.447858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.447858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.447858 (E_RNA) where: Base-Base interactions energy: -34.485 where: short stacking energy: -33.301 Base-Backbone interact. energy: -0.333 local terms energy: -58.630186 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -6.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -93.171220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.171220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.171220 (E_RNA) where: Base-Base interactions energy: -31.352 where: short stacking energy: -27.899 Base-Backbone interact. energy: -0.434 local terms energy: -61.385754 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -13.060 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: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -93.466852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.466852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.466852 (E_RNA) where: Base-Base interactions energy: -43.774 where: short stacking energy: -29.057 Base-Backbone interact. energy: -0.332 local terms energy: -49.360612 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -83.651446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.651446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.651446 (E_RNA) where: Base-Base interactions energy: -31.163 where: short stacking energy: -22.805 Base-Backbone interact. energy: 0.177 local terms energy: -52.665456 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -10.254 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -263.304036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.304036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.304036 (E_RNA) where: Base-Base interactions energy: -169.576 where: short stacking energy: -69.906 Base-Backbone interact. energy: -0.567 local terms energy: -93.161294 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -23.493 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: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -263.879527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.879527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.879527 (E_RNA) where: Base-Base interactions energy: -183.069 where: short stacking energy: -75.410 Base-Backbone interact. energy: -0.160 local terms energy: -80.650078 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -10.288 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: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -236.677562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.677562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.677562 (E_RNA) where: Base-Base interactions energy: -149.300 where: short stacking energy: -73.761 Base-Backbone interact. energy: -0.100 local terms energy: -87.277734 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -19.916 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -245.327713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.327713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.327713 (E_RNA) where: Base-Base interactions energy: -163.704 where: short stacking energy: -78.461 Base-Backbone interact. energy: -0.160 local terms energy: -81.463539 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -171.605063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.605063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.605063 (E_RNA) where: Base-Base interactions energy: -107.988 where: short stacking energy: -54.928 Base-Backbone interact. energy: -0.369 local terms energy: -63.247524 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -179.198439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.198439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.198439 (E_RNA) where: Base-Base interactions energy: -98.651 where: short stacking energy: -47.751 Base-Backbone interact. energy: -0.321 local terms energy: -80.226173 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -10.613 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: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -103.627741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.627741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.627741 (E_RNA) where: Base-Base interactions energy: -43.032 where: short stacking energy: -34.699 Base-Backbone interact. energy: 0.728 local terms energy: -61.323945 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -4.154 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: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -106.871885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.871885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.871885 (E_RNA) where: Base-Base interactions energy: -46.333 where: short stacking energy: -28.931 Base-Backbone interact. energy: -0.176 local terms energy: -60.363295 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: 3.969 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -89.745388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.745388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.745388 (E_RNA) where: Base-Base interactions energy: -25.267 where: short stacking energy: -21.316 Base-Backbone interact. energy: -0.091 local terms energy: -64.386702 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -81.491937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.491937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.491937 (E_RNA) where: Base-Base interactions energy: -24.817 where: short stacking energy: -24.085 Base-Backbone interact. energy: -0.230 local terms energy: -56.444608 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: 5.629 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: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -261.243115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.243115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.243115 (E_RNA) where: Base-Base interactions energy: -171.982 where: short stacking energy: -77.293 Base-Backbone interact. energy: 0.389 local terms energy: -89.649214 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -17.600 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: 282 Temperature: 0.950000 Total energy: -253.376508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.376508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.376508 (E_RNA) where: Base-Base interactions energy: -165.074 where: short stacking energy: -71.734 Base-Backbone interact. energy: -0.468 local terms energy: -87.833815 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -24.473 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: 282 Temperature: 1.000000 Total energy: -230.964921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.964921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.964921 (E_RNA) where: Base-Base interactions energy: -145.744 where: short stacking energy: -61.060 Base-Backbone interact. energy: -0.741 local terms energy: -84.479967 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -221.237703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.237703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.237703 (E_RNA) where: Base-Base interactions energy: -143.549 where: short stacking energy: -76.503 Base-Backbone interact. energy: -0.116 local terms energy: -77.573533 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -16.235 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: 282 Temperature: 1.100000 Total energy: -158.305195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.305195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.305195 (E_RNA) where: Base-Base interactions energy: -94.683 where: short stacking energy: -45.732 Base-Backbone interact. energy: -0.152 local terms energy: -63.470643 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -128.828156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.828156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.828156 (E_RNA) where: Base-Base interactions energy: -61.181 where: short stacking energy: -46.846 Base-Backbone interact. energy: -0.156 local terms energy: -67.491319 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -8.300 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: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -104.567933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.567933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.567933 (E_RNA) where: Base-Base interactions energy: -36.195 where: short stacking energy: -32.165 Base-Backbone interact. energy: -0.345 local terms energy: -68.027620 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -8.162 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: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -102.784564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.784564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.784564 (E_RNA) where: Base-Base interactions energy: -46.904 where: short stacking energy: -33.612 Base-Backbone interact. energy: -0.047 local terms energy: -55.833328 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -5.305 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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -96.078552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.078552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.078552 (E_RNA) where: Base-Base interactions energy: -36.742 where: short stacking energy: -24.736 Base-Backbone interact. energy: -0.543 local terms energy: -58.792767 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -90.986922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.986922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.986922 (E_RNA) where: Base-Base interactions energy: -32.453 where: short stacking energy: -26.155 Base-Backbone interact. energy: -0.324 local terms energy: -58.208937 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -267.494749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.494749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.494749 (E_RNA) where: Base-Base interactions energy: -170.990 where: short stacking energy: -74.851 Base-Backbone interact. energy: 0.058 local terms energy: -96.562859 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -22.308 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -269.873870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.873870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.873870 (E_RNA) where: Base-Base interactions energy: -176.998 where: short stacking energy: -78.549 Base-Backbone interact. energy: -0.104 local terms energy: -92.772459 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -24.129 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -247.233943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.233943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.233943 (E_RNA) where: Base-Base interactions energy: -167.961 where: short stacking energy: -72.641 Base-Backbone interact. energy: -0.175 local terms energy: -79.097398 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -20.017 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: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -232.476838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.476838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.476838 (E_RNA) where: Base-Base interactions energy: -155.047 where: short stacking energy: -67.102 Base-Backbone interact. energy: -0.009 local terms energy: -77.421287 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -193.703332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.703332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.703332 (E_RNA) where: Base-Base interactions energy: -120.258 where: short stacking energy: -48.899 Base-Backbone interact. energy: -0.359 local terms energy: -73.086680 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -110.259324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.259324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.259324 (E_RNA) where: Base-Base interactions energy: -46.452 where: short stacking energy: -28.560 Base-Backbone interact. energy: -0.863 local terms energy: -62.943476 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -2.449 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: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -103.022810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.022810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.022810 (E_RNA) where: Base-Base interactions energy: -39.162 where: short stacking energy: -28.962 Base-Backbone interact. energy: -0.030 local terms energy: -63.831286 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -3.422 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: 283 Temperature: 1.250000 Total energy: -114.498016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.498016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.498016 (E_RNA) where: Base-Base interactions energy: -54.401 where: short stacking energy: -37.353 Base-Backbone interact. energy: 1.138 local terms energy: -61.234788 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -9.893 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: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -91.770538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.770538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.770538 (E_RNA) where: Base-Base interactions energy: -33.933 where: short stacking energy: -24.935 Base-Backbone interact. energy: -0.016 local terms energy: -57.822121 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -3.857 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: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -88.023514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.023514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.023514 (E_RNA) where: Base-Base interactions energy: -32.199 where: short stacking energy: -27.723 Base-Backbone interact. energy: -0.305 local terms energy: -55.519363 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: 2.096 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: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -278.753576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.753576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.753576 (E_RNA) where: Base-Base interactions energy: -185.623 where: short stacking energy: -80.004 Base-Backbone interact. energy: -0.450 local terms energy: -92.680173 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -23.316 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: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -254.193354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.193354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.193354 (E_RNA) where: Base-Base interactions energy: -168.502 where: short stacking energy: -73.318 Base-Backbone interact. energy: 0.436 local terms energy: -86.128104 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -23.873 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: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -234.385971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.385971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.385971 (E_RNA) where: Base-Base interactions energy: -151.061 where: short stacking energy: -69.973 Base-Backbone interact. energy: -0.024 local terms energy: -83.301166 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -19.410 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: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -245.157324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.157324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.157324 (E_RNA) where: Base-Base interactions energy: -162.592 where: short stacking energy: -80.555 Base-Backbone interact. energy: -0.206 local terms energy: -82.359198 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -194.401305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.401305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.401305 (E_RNA) where: Base-Base interactions energy: -126.000 where: short stacking energy: -70.927 Base-Backbone interact. energy: -0.167 local terms energy: -68.234089 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -106.451923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.451923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.451923 (E_RNA) where: Base-Base interactions energy: -46.869 where: short stacking energy: -42.663 Base-Backbone interact. energy: 3.908 local terms energy: -63.490130 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -6.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -112.372102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.372102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.372102 (E_RNA) where: Base-Base interactions energy: -54.678 where: short stacking energy: -34.718 Base-Backbone interact. energy: -0.296 local terms energy: -57.398862 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -1.849 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: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -108.232687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.232687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.232687 (E_RNA) where: Base-Base interactions energy: -48.537 where: short stacking energy: -41.424 Base-Backbone interact. energy: -0.109 local terms energy: -59.587372 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -97.562721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.562721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.562721 (E_RNA) where: Base-Base interactions energy: -37.609 where: short stacking energy: -29.617 Base-Backbone interact. energy: -0.275 local terms energy: -59.678832 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -10.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -90.351132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.351132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.351132 (E_RNA) where: Base-Base interactions energy: -37.507 where: short stacking energy: -25.999 Base-Backbone interact. energy: -0.683 local terms energy: -52.161234 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -2.526 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: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -261.826548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.826548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.826548 (E_RNA) where: Base-Base interactions energy: -174.588 where: short stacking energy: -76.239 Base-Backbone interact. energy: -0.764 local terms energy: -86.473773 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -254.513906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.513906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.513906 (E_RNA) where: Base-Base interactions energy: -167.395 where: short stacking energy: -78.174 Base-Backbone interact. energy: 0.900 local terms energy: -88.019164 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -242.032975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.032975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.032975 (E_RNA) where: Base-Base interactions energy: -156.452 where: short stacking energy: -64.801 Base-Backbone interact. energy: -1.102 local terms energy: -84.479242 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -232.293475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.293475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.293475 (E_RNA) where: Base-Base interactions energy: -141.354 where: short stacking energy: -70.245 Base-Backbone interact. energy: -0.064 local terms energy: -90.875870 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -16.898 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -168.789386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.789386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.789386 (E_RNA) where: Base-Base interactions energy: -97.271 where: short stacking energy: -48.506 Base-Backbone interact. energy: -0.474 local terms energy: -71.044565 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -115.785772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.785772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.785772 (E_RNA) where: Base-Base interactions energy: -44.048 where: short stacking energy: -34.313 Base-Backbone interact. energy: -0.506 local terms energy: -71.232147 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -92.167960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.167960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.167960 (E_RNA) where: Base-Base interactions energy: -25.391 where: short stacking energy: -24.917 Base-Backbone interact. energy: -0.919 local terms energy: -65.857719 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -0.935 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: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -100.536094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.536094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.536094 (E_RNA) where: Base-Base interactions energy: -38.205 where: short stacking energy: -31.611 Base-Backbone interact. energy: -0.092 local terms energy: -62.238793 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -2.399 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: 285 Temperature: 1.300000 Total energy: -91.960550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.960550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.960550 (E_RNA) where: Base-Base interactions energy: -32.643 where: short stacking energy: -19.025 Base-Backbone interact. energy: -1.127 local terms energy: -58.190475 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -9.523 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: 1.725 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: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -86.894934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.894934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.894934 (E_RNA) where: Base-Base interactions energy: -29.176 where: short stacking energy: -18.568 Base-Backbone interact. energy: -0.290 local terms energy: -57.428910 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -4.629 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: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -255.171452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.171452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.171452 (E_RNA) where: Base-Base interactions energy: -156.049 where: short stacking energy: -74.488 Base-Backbone interact. energy: -0.013 local terms energy: -99.109179 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -27.278 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: 286 Temperature: 0.950000 Total energy: -268.201970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.201970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.201970 (E_RNA) where: Base-Base interactions energy: -182.647 where: short stacking energy: -81.873 Base-Backbone interact. energy: -0.922 local terms energy: -84.633197 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -20.342 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: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -230.188036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.188036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.188036 (E_RNA) where: Base-Base interactions energy: -141.524 where: short stacking energy: -72.023 Base-Backbone interact. energy: -0.025 local terms energy: -88.638961 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -23.369 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: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -220.254421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.254421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.254421 (E_RNA) where: Base-Base interactions energy: -139.910 where: short stacking energy: -67.148 Base-Backbone interact. energy: -0.445 local terms energy: -79.899014 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -16.879 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: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -166.587337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.587337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.587337 (E_RNA) where: Base-Base interactions energy: -91.762 where: short stacking energy: -47.258 Base-Backbone interact. energy: -0.110 local terms energy: -74.715259 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -9.784 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: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -109.348583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.348583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.348583 (E_RNA) where: Base-Base interactions energy: -53.752 where: short stacking energy: -33.537 Base-Backbone interact. energy: -0.288 local terms energy: -55.308291 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -12.432 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: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -108.741780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.741780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.741780 (E_RNA) where: Base-Base interactions energy: -42.955 where: short stacking energy: -42.955 Base-Backbone interact. energy: -0.815 local terms energy: -64.972582 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -90.749845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.749845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.749845 (E_RNA) where: Base-Base interactions energy: -33.148 where: short stacking energy: -27.388 Base-Backbone interact. energy: 1.100 local terms energy: -58.701690 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -89.055873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.055873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.055873 (E_RNA) where: Base-Base interactions energy: -30.667 where: short stacking energy: -20.244 Base-Backbone interact. energy: -0.224 local terms energy: -58.165115 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: 3.994 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: 286 Temperature: 1.350000 Total energy: -87.939973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.939973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.939973 (E_RNA) where: Base-Base interactions energy: -30.335 where: short stacking energy: -25.662 Base-Backbone interact. energy: -0.235 local terms energy: -57.369690 where: bonds (distance) C4'-P energy: -10.227 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -9.999 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: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -254.651122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.651122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.651122 (E_RNA) where: Base-Base interactions energy: -169.970 where: short stacking energy: -82.304 Base-Backbone interact. energy: 1.270 local terms energy: -85.951038 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -265.992480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.992480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.992480 (E_RNA) where: Base-Base interactions energy: -175.855 where: short stacking energy: -77.866 Base-Backbone interact. energy: -0.130 local terms energy: -90.007924 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -246.200228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.200228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.200228 (E_RNA) where: Base-Base interactions energy: -169.042 where: short stacking energy: -71.210 Base-Backbone interact. energy: -0.006 local terms energy: -77.152604 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -17.657 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: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -203.125946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.125946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.125946 (E_RNA) where: Base-Base interactions energy: -118.265 where: short stacking energy: -71.291 Base-Backbone interact. energy: -0.051 local terms energy: -84.809853 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -202.307685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.307685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.307685 (E_RNA) where: Base-Base interactions energy: -123.713 where: short stacking energy: -58.805 Base-Backbone interact. energy: -0.382 local terms energy: -78.213051 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -14.278 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: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -132.990328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.990328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.990328 (E_RNA) where: Base-Base interactions energy: -66.732 where: short stacking energy: -41.650 Base-Backbone interact. energy: 1.451 local terms energy: -67.709467 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -4.572 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: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -112.364902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.364902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.364902 (E_RNA) where: Base-Base interactions energy: -50.830 where: short stacking energy: -30.378 Base-Backbone interact. energy: -0.921 local terms energy: -60.613511 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: 0.005 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: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -96.452704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.452704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.452704 (E_RNA) where: Base-Base interactions energy: -27.718 where: short stacking energy: -24.047 Base-Backbone interact. energy: -0.187 local terms energy: -68.548080 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -103.374066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.374066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.374066 (E_RNA) where: Base-Base interactions energy: -48.041 where: short stacking energy: -9.527 Base-Backbone interact. energy: -0.305 local terms energy: -55.027710 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: 3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -97.135514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.135514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.135514 (E_RNA) where: Base-Base interactions energy: -40.758 where: short stacking energy: -40.758 Base-Backbone interact. energy: -0.021 local terms energy: -56.356361 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -5.988 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: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -273.758181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.758181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.758181 (E_RNA) where: Base-Base interactions energy: -182.755 where: short stacking energy: -78.585 Base-Backbone interact. energy: -0.416 local terms energy: -90.586985 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -239.345113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.345113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.345113 (E_RNA) where: Base-Base interactions energy: -152.468 where: short stacking energy: -69.604 Base-Backbone interact. energy: -0.741 local terms energy: -86.136021 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -18.226 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -230.809475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.809475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.809475 (E_RNA) where: Base-Base interactions energy: -151.782 where: short stacking energy: -61.191 Base-Backbone interact. energy: -0.654 local terms energy: -78.373687 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -12.966 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: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -208.982181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.982181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.982181 (E_RNA) where: Base-Base interactions energy: -122.751 where: short stacking energy: -64.023 Base-Backbone interact. energy: -0.081 local terms energy: -86.150163 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -15.909 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -216.174383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.174383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.174383 (E_RNA) where: Base-Base interactions energy: -148.732 where: short stacking energy: -58.276 Base-Backbone interact. energy: -0.403 local terms energy: -67.039963 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -149.123884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.123884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.123884 (E_RNA) where: Base-Base interactions energy: -77.242 where: short stacking energy: -38.869 Base-Backbone interact. energy: -0.393 local terms energy: -71.489630 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -10.781 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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -113.813091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.813091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.813091 (E_RNA) where: Base-Base interactions energy: -51.018 where: short stacking energy: -47.987 Base-Backbone interact. energy: -0.268 local terms energy: -62.527930 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -4.937 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: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -99.405191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.405191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.405191 (E_RNA) where: Base-Base interactions energy: -40.451 where: short stacking energy: -27.116 Base-Backbone interact. energy: 0.668 local terms energy: -59.622810 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: 2.625 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: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -97.977395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.977395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.977395 (E_RNA) where: Base-Base interactions energy: -41.773 where: short stacking energy: -26.595 Base-Backbone interact. energy: -0.478 local terms energy: -55.726045 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -87.076312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.076312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.076312 (E_RNA) where: Base-Base interactions energy: -38.109 where: short stacking energy: -23.998 Base-Backbone interact. energy: 0.198 local terms energy: -49.165079 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: 0.676 tors. eta vs tors. theta energy: 1.995 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: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -267.270518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.270518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.270518 (E_RNA) where: Base-Base interactions energy: -177.150 where: short stacking energy: -81.059 Base-Backbone interact. energy: -0.699 local terms energy: -89.421315 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -14.050 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: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -247.456060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.456060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.456060 (E_RNA) where: Base-Base interactions energy: -162.057 where: short stacking energy: -72.578 Base-Backbone interact. energy: -0.042 local terms energy: -85.356665 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -22.161 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: 289 Temperature: 1.000000 Total energy: -250.269397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.269397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.269397 (E_RNA) where: Base-Base interactions energy: -166.705 where: short stacking energy: -69.727 Base-Backbone interact. energy: -0.297 local terms energy: -83.267598 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -224.844603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.844603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.844603 (E_RNA) where: Base-Base interactions energy: -141.305 where: short stacking energy: -72.322 Base-Backbone interact. energy: -0.140 local terms energy: -83.399428 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -19.363 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -222.628033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.628033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.628033 (E_RNA) where: Base-Base interactions energy: -152.064 where: short stacking energy: -69.881 Base-Backbone interact. energy: -0.123 local terms energy: -70.441153 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -8.978 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -13.810 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: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -155.784020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.784020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.784020 (E_RNA) where: Base-Base interactions energy: -88.373 where: short stacking energy: -42.726 Base-Backbone interact. energy: -0.167 local terms energy: -67.243414 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -12.505 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: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -105.945354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.945354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.945354 (E_RNA) where: Base-Base interactions energy: -40.669 where: short stacking energy: -36.786 Base-Backbone interact. energy: -2.179 local terms energy: -63.096468 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -1.734 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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -90.946570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.946570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.946570 (E_RNA) where: Base-Base interactions energy: -42.601 where: short stacking energy: -23.720 Base-Backbone interact. energy: -0.346 local terms energy: -48.000070 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -9.446 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -116.180601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.180601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.180601 (E_RNA) where: Base-Base interactions energy: -49.416 where: short stacking energy: -26.625 Base-Backbone interact. energy: -0.310 local terms energy: -66.454400 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -1.414 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: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -82.024304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.024304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.024304 (E_RNA) where: Base-Base interactions energy: -36.412 where: short stacking energy: -23.007 Base-Backbone interact. energy: -0.682 local terms energy: -44.930645 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -8.364 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: 2.449 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: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -278.732395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.732395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.732395 (E_RNA) where: Base-Base interactions energy: -190.294 where: short stacking energy: -84.044 Base-Backbone interact. energy: -1.000 local terms energy: -87.438016 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -251.071505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.071505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.071505 (E_RNA) where: Base-Base interactions energy: -157.369 where: short stacking energy: -71.400 Base-Backbone interact. energy: -0.033 local terms energy: -93.669402 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -20.505 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: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -247.361574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.361574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.361574 (E_RNA) where: Base-Base interactions energy: -155.520 where: short stacking energy: -69.947 Base-Backbone interact. energy: -0.010 local terms energy: -91.832309 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -18.643 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: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -214.617865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.617865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.617865 (E_RNA) where: Base-Base interactions energy: -136.175 where: short stacking energy: -52.593 Base-Backbone interact. energy: -0.723 local terms energy: -77.720078 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -204.674660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.674660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.674660 (E_RNA) where: Base-Base interactions energy: -126.182 where: short stacking energy: -56.919 Base-Backbone interact. energy: -0.228 local terms energy: -78.264356 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -12.425 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: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -140.419638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.419638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.419638 (E_RNA) where: Base-Base interactions energy: -78.247 where: short stacking energy: -39.786 Base-Backbone interact. energy: -0.308 local terms energy: -61.864979 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -109.410193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.410193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.410193 (E_RNA) where: Base-Base interactions energy: -38.332 where: short stacking energy: -38.332 Base-Backbone interact. energy: -0.273 local terms energy: -70.805240 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -103.728470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.728470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.728470 (E_RNA) where: Base-Base interactions energy: -40.807 where: short stacking energy: -32.404 Base-Backbone interact. energy: 0.706 local terms energy: -63.626963 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -10.100 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -118.621097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.621097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.621097 (E_RNA) where: Base-Base interactions energy: -57.510 where: short stacking energy: -33.187 Base-Backbone interact. energy: -1.019 local terms energy: -60.092262 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -15.502 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -92.581133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.581133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.581133 (E_RNA) where: Base-Base interactions energy: -35.380 where: short stacking energy: -25.611 Base-Backbone interact. energy: -0.205 local terms energy: -56.996156 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -2.682 tors. eta vs tors. theta energy: -4.502 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: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -267.741582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.741582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.741582 (E_RNA) where: Base-Base interactions energy: -180.252 where: short stacking energy: -74.254 Base-Backbone interact. energy: -1.047 local terms energy: -86.441758 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -234.807527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.807527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.807527 (E_RNA) where: Base-Base interactions energy: -159.581 where: short stacking energy: -68.226 Base-Backbone interact. energy: -0.098 local terms energy: -75.128667 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -15.783 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -242.617153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.617153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.617153 (E_RNA) where: Base-Base interactions energy: -158.740 where: short stacking energy: -66.966 Base-Backbone interact. energy: -0.125 local terms energy: -83.752465 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -13.596 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: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -223.487718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.487718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.487718 (E_RNA) where: Base-Base interactions energy: -145.633 where: short stacking energy: -61.268 Base-Backbone interact. energy: 0.417 local terms energy: -78.272391 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -10.959 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -14.424 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -197.497632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.497632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.497632 (E_RNA) where: Base-Base interactions energy: -130.672 where: short stacking energy: -69.871 Base-Backbone interact. energy: -0.175 local terms energy: -66.649739 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -107.988501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.988501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.988501 (E_RNA) where: Base-Base interactions energy: -35.687 where: short stacking energy: -35.687 Base-Backbone interact. energy: -0.040 local terms energy: -72.261896 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -102.160075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.160075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.160075 (E_RNA) where: Base-Base interactions energy: -42.308 where: short stacking energy: -36.907 Base-Backbone interact. energy: -0.166 local terms energy: -59.686209 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -4.782 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: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -111.927452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.927452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.927452 (E_RNA) where: Base-Base interactions energy: -51.213 where: short stacking energy: -28.084 Base-Backbone interact. energy: -0.469 local terms energy: -60.245405 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -90.478318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.478318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.478318 (E_RNA) where: Base-Base interactions energy: -35.280 where: short stacking energy: -27.539 Base-Backbone interact. energy: -0.277 local terms energy: -54.921519 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -5.736 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: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -86.184640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.184640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.184640 (E_RNA) where: Base-Base interactions energy: -31.721 where: short stacking energy: -25.803 Base-Backbone interact. energy: 0.576 local terms energy: -55.038684 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -10.085 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -3.214 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: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -243.421890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.421890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.421890 (E_RNA) where: Base-Base interactions energy: -154.748 where: short stacking energy: -64.795 Base-Backbone interact. energy: -0.175 local terms energy: -88.498803 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -19.014 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -257.304545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.304545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.304545 (E_RNA) where: Base-Base interactions energy: -174.380 where: short stacking energy: -72.315 Base-Backbone interact. energy: -0.849 local terms energy: -82.075706 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -20.150 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: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -229.616787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.616787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.616787 (E_RNA) where: Base-Base interactions energy: -148.125 where: short stacking energy: -60.990 Base-Backbone interact. energy: 0.225 local terms energy: -81.717485 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -14.740 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: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -221.208696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.208696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.208696 (E_RNA) where: Base-Base interactions energy: -133.985 where: short stacking energy: -69.710 Base-Backbone interact. energy: -0.002 local terms energy: -87.221301 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -19.809 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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -212.174278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.174278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.174278 (E_RNA) where: Base-Base interactions energy: -131.563 where: short stacking energy: -69.824 Base-Backbone interact. energy: -0.168 local terms energy: -80.443335 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -108.589076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.589076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.589076 (E_RNA) where: Base-Base interactions energy: -43.653 where: short stacking energy: -41.731 Base-Backbone interact. energy: -0.382 local terms energy: -64.553702 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -4.019 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -110.783940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.783940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.783940 (E_RNA) where: Base-Base interactions energy: -47.905 where: short stacking energy: -28.742 Base-Backbone interact. energy: -0.599 local terms energy: -62.279518 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -110.536669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.536669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.536669 (E_RNA) where: Base-Base interactions energy: -44.443 where: short stacking energy: -26.328 Base-Backbone interact. energy: -0.350 local terms energy: -65.743320 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -5.785 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: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -85.464686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.464686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.464686 (E_RNA) where: Base-Base interactions energy: -34.074 where: short stacking energy: -26.925 Base-Backbone interact. energy: -0.125 local terms energy: -51.266193 where: bonds (distance) C4'-P energy: -9.261 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: 1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -98.079083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.079083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.079083 (E_RNA) where: Base-Base interactions energy: -50.087 where: short stacking energy: -20.395 Base-Backbone interact. energy: -0.389 local terms energy: -47.603324 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: 4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -258.163244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.163244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.163244 (E_RNA) where: Base-Base interactions energy: -168.177 where: short stacking energy: -78.982 Base-Backbone interact. energy: -0.003 local terms energy: -89.983099 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -23.059 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -273.199011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.199011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.199011 (E_RNA) where: Base-Base interactions energy: -185.428 where: short stacking energy: -77.441 Base-Backbone interact. energy: -0.429 local terms energy: -87.342330 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -23.536 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: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -236.618309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.618309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.618309 (E_RNA) where: Base-Base interactions energy: -151.578 where: short stacking energy: -70.973 Base-Backbone interact. energy: -0.718 local terms energy: -84.322937 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -17.120 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -243.343080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.343080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.343080 (E_RNA) where: Base-Base interactions energy: -156.284 where: short stacking energy: -75.639 Base-Backbone interact. energy: -0.009 local terms energy: -87.050384 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -206.299160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.299160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.299160 (E_RNA) where: Base-Base interactions energy: -130.595 where: short stacking energy: -67.670 Base-Backbone interact. energy: 1.267 local terms energy: -76.971408 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -18.196 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: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -166.016526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.016526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.016526 (E_RNA) where: Base-Base interactions energy: -100.885 where: short stacking energy: -43.290 Base-Backbone interact. energy: -0.239 local terms energy: -64.892507 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -12.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -100.147358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.147358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.147358 (E_RNA) where: Base-Base interactions energy: -44.178 where: short stacking energy: -25.834 Base-Backbone interact. energy: 0.040 local terms energy: -56.009047 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -104.668038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.668038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.668038 (E_RNA) where: Base-Base interactions energy: -42.473 where: short stacking energy: -36.792 Base-Backbone interact. energy: 1.315 local terms energy: -63.509731 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -9.850 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: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -96.483403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.483403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.483403 (E_RNA) where: Base-Base interactions energy: -42.710 where: short stacking energy: -38.745 Base-Backbone interact. energy: 1.787 local terms energy: -55.561197 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -10.628 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -0.346 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -96.790746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.790746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.790746 (E_RNA) where: Base-Base interactions energy: -47.556 where: short stacking energy: -21.808 Base-Backbone interact. energy: -0.104 local terms energy: -49.130821 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -265.547760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.547760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.547760 (E_RNA) where: Base-Base interactions energy: -173.160 where: short stacking energy: -85.222 Base-Backbone interact. energy: -2.605 local terms energy: -89.782734 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -23.799 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -232.058603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.058603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.058603 (E_RNA) where: Base-Base interactions energy: -146.924 where: short stacking energy: -67.852 Base-Backbone interact. energy: -0.213 local terms energy: -84.921041 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -15.519 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: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -244.797531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.797531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.797531 (E_RNA) where: Base-Base interactions energy: -157.066 where: short stacking energy: -78.010 Base-Backbone interact. energy: 3.646 local terms energy: -91.377103 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -232.832166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.832166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.832166 (E_RNA) where: Base-Base interactions energy: -150.918 where: short stacking energy: -73.074 Base-Backbone interact. energy: -0.072 local terms energy: -81.842193 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -17.551 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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -181.077817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.077817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.077817 (E_RNA) where: Base-Base interactions energy: -105.639 where: short stacking energy: -46.409 Base-Backbone interact. energy: 0.482 local terms energy: -75.920469 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -11.672 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: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -187.760028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.760028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.760028 (E_RNA) where: Base-Base interactions energy: -122.622 where: short stacking energy: -64.930 Base-Backbone interact. energy: -0.006 local terms energy: -65.132037 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -15.854 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: 294 Temperature: 1.200000 Total energy: -101.051822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.051822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.051822 (E_RNA) where: Base-Base interactions energy: -48.859 where: short stacking energy: -37.933 Base-Backbone interact. energy: 0.161 local terms energy: -52.353041 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -101.497926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.497926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.497926 (E_RNA) where: Base-Base interactions energy: -35.445 where: short stacking energy: -33.346 Base-Backbone interact. energy: -0.097 local terms energy: -65.956290 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -7.929 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: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -92.680895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.680895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.680895 (E_RNA) where: Base-Base interactions energy: -31.793 where: short stacking energy: -30.024 Base-Backbone interact. energy: -0.097 local terms energy: -60.791576 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -2.046 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: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -87.549152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.549152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.549152 (E_RNA) where: Base-Base interactions energy: -28.332 where: short stacking energy: -22.397 Base-Backbone interact. energy: -0.252 local terms energy: -58.964902 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -0.627 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: 295 Temperature: 0.900000 Total energy: -267.283921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.283921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.283921 (E_RNA) where: Base-Base interactions energy: -180.540 where: short stacking energy: -86.108 Base-Backbone interact. energy: 1.328 local terms energy: -88.071953 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -23.146 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: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -251.574512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.574512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.574512 (E_RNA) where: Base-Base interactions energy: -155.632 where: short stacking energy: -83.178 Base-Backbone interact. energy: 0.501 local terms energy: -96.443575 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -23.782 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: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -216.768939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.768939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.768939 (E_RNA) where: Base-Base interactions energy: -143.871 where: short stacking energy: -57.888 Base-Backbone interact. energy: -0.156 local terms energy: -72.741701 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -14.117 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: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -230.452921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.452921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.452921 (E_RNA) where: Base-Base interactions energy: -146.752 where: short stacking energy: -75.117 Base-Backbone interact. energy: -0.014 local terms energy: -83.687572 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -21.696 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: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -193.019485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.019485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.019485 (E_RNA) where: Base-Base interactions energy: -120.948 where: short stacking energy: -56.632 Base-Backbone interact. energy: 0.207 local terms energy: -72.279098 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -123.539983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.539983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.539983 (E_RNA) where: Base-Base interactions energy: -52.091 where: short stacking energy: -42.700 Base-Backbone interact. energy: -0.015 local terms energy: -71.433348 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -12.526 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: 295 Temperature: 1.200000 Total energy: -182.535305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.535305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.535305 (E_RNA) where: Base-Base interactions energy: -112.516 where: short stacking energy: -57.831 Base-Backbone interact. energy: -0.097 local terms energy: -69.922014 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -12.304 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -12.911 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: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -92.327734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.327734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.327734 (E_RNA) where: Base-Base interactions energy: -25.538 where: short stacking energy: -17.450 Base-Backbone interact. energy: -0.075 local terms energy: -66.714401 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -1.978 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: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -90.063093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.063093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.063093 (E_RNA) where: Base-Base interactions energy: -28.242 where: short stacking energy: -27.218 Base-Backbone interact. energy: -0.401 local terms energy: -61.419888 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -1.053 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: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -88.633028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.633028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.633028 (E_RNA) where: Base-Base interactions energy: -34.219 where: short stacking energy: -31.237 Base-Backbone interact. energy: 0.318 local terms energy: -54.731887 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -10.487 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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -271.104620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.104620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.104620 (E_RNA) where: Base-Base interactions energy: -179.111 where: short stacking energy: -75.622 Base-Backbone interact. energy: -0.566 local terms energy: -91.427695 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -23.463 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: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -235.640393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.640393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.640393 (E_RNA) where: Base-Base interactions energy: -149.270 where: short stacking energy: -72.410 Base-Backbone interact. energy: -0.019 local terms energy: -86.351570 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -12.192 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: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -243.025208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.025208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.025208 (E_RNA) where: Base-Base interactions energy: -161.481 where: short stacking energy: -66.508 Base-Backbone interact. energy: 0.738 local terms energy: -82.282926 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -16.461 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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -227.689385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.689385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.689385 (E_RNA) where: Base-Base interactions energy: -148.958 where: short stacking energy: -65.974 Base-Backbone interact. energy: -0.873 local terms energy: -77.858192 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -19.189 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: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -182.390872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.390872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.390872 (E_RNA) where: Base-Base interactions energy: -103.708 where: short stacking energy: -63.690 Base-Backbone interact. energy: -0.087 local terms energy: -78.595660 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -113.819226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.819226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.819226 (E_RNA) where: Base-Base interactions energy: -55.330 where: short stacking energy: -35.615 Base-Backbone interact. energy: -0.767 local terms energy: -57.722981 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -203.299653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.299653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.299653 (E_RNA) where: Base-Base interactions energy: -128.797 where: short stacking energy: -64.418 Base-Backbone interact. energy: -0.031 local terms energy: -74.471938 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -96.374648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.374648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.374648 (E_RNA) where: Base-Base interactions energy: -39.553 where: short stacking energy: -31.142 Base-Backbone interact. energy: 0.247 local terms energy: -57.067778 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -9.310 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: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -92.353632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.353632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.353632 (E_RNA) where: Base-Base interactions energy: -32.660 where: short stacking energy: -30.721 Base-Backbone interact. energy: -0.218 local terms energy: -59.475540 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -5.834 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -81.416396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.416396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.416396 (E_RNA) where: Base-Base interactions energy: -22.393 where: short stacking energy: -19.474 Base-Backbone interact. energy: -0.854 local terms energy: -58.168995 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -4.209 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: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -271.819160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.819160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.819160 (E_RNA) where: Base-Base interactions energy: -177.386 where: short stacking energy: -79.493 Base-Backbone interact. energy: -1.786 local terms energy: -92.647139 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -26.031 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: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -253.482656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.482656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.482656 (E_RNA) where: Base-Base interactions energy: -165.840 where: short stacking energy: -75.323 Base-Backbone interact. energy: -0.409 local terms energy: -87.233696 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -20.391 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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -222.723679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.723679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.723679 (E_RNA) where: Base-Base interactions energy: -139.718 where: short stacking energy: -63.608 Base-Backbone interact. energy: -0.652 local terms energy: -82.353979 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -19.547 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: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -227.245534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.245534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.245534 (E_RNA) where: Base-Base interactions energy: -150.512 where: short stacking energy: -60.866 Base-Backbone interact. energy: -0.312 local terms energy: -76.421163 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -9.807 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: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -212.593771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.593771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.593771 (E_RNA) where: Base-Base interactions energy: -132.138 where: short stacking energy: -71.276 Base-Backbone interact. energy: 0.077 local terms energy: -80.532573 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -20.340 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: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -220.066566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.066566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.066566 (E_RNA) where: Base-Base interactions energy: -152.333 where: short stacking energy: -61.075 Base-Backbone interact. energy: -0.007 local terms energy: -67.726578 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -7.392 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -119.718344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.718344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.718344 (E_RNA) where: Base-Base interactions energy: -53.097 where: short stacking energy: -22.847 Base-Backbone interact. energy: -1.347 local terms energy: -65.275264 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: 2.675 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: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -100.901857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.901857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.901857 (E_RNA) where: Base-Base interactions energy: -40.464 where: short stacking energy: -33.462 Base-Backbone interact. energy: -0.187 local terms energy: -60.251649 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -7.021 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: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -99.366472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.366472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.366472 (E_RNA) where: Base-Base interactions energy: -42.243 where: short stacking energy: -24.221 Base-Backbone interact. energy: -0.100 local terms energy: -57.023077 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -3.846 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: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -92.534949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.534949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.534949 (E_RNA) where: Base-Base interactions energy: -27.501 where: short stacking energy: -27.501 Base-Backbone interact. energy: -0.153 local terms energy: -64.881098 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -1.540 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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -273.766623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.766623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.766623 (E_RNA) where: Base-Base interactions energy: -181.058 where: short stacking energy: -77.658 Base-Backbone interact. energy: -0.070 local terms energy: -92.638268 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -242.985582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.985582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.985582 (E_RNA) where: Base-Base interactions energy: -159.713 where: short stacking energy: -68.024 Base-Backbone interact. energy: -0.027 local terms energy: -83.245660 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -17.793 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: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -237.365392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.365392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.365392 (E_RNA) where: Base-Base interactions energy: -152.415 where: short stacking energy: -62.928 Base-Backbone interact. energy: 0.162 local terms energy: -85.112802 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -13.561 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -226.234196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.234196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.234196 (E_RNA) where: Base-Base interactions energy: -143.717 where: short stacking energy: -67.241 Base-Backbone interact. energy: -0.021 local terms energy: -82.495900 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -19.461 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: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -224.153586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.153586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.153586 (E_RNA) where: Base-Base interactions energy: -144.149 where: short stacking energy: -62.135 Base-Backbone interact. energy: -0.160 local terms energy: -79.844921 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -16.698 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -218.617608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.617608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.617608 (E_RNA) where: Base-Base interactions energy: -138.003 where: short stacking energy: -69.261 Base-Backbone interact. energy: -0.024 local terms energy: -80.590905 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -18.751 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -139.184637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.184637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.184637 (E_RNA) where: Base-Base interactions energy: -72.547 where: short stacking energy: -32.265 Base-Backbone interact. energy: -0.619 local terms energy: -66.018597 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -90.179261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.179261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.179261 (E_RNA) where: Base-Base interactions energy: -35.696 where: short stacking energy: -33.392 Base-Backbone interact. energy: -0.289 local terms energy: -54.194001 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -3.423 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: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -91.087237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.087237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.087237 (E_RNA) where: Base-Base interactions energy: -26.456 where: short stacking energy: -26.355 Base-Backbone interact. energy: -0.172 local terms energy: -64.459225 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -2.654 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: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -82.675410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.675410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.675410 (E_RNA) where: Base-Base interactions energy: -29.162 where: short stacking energy: -26.557 Base-Backbone interact. energy: 0.886 local terms energy: -54.399905 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -1.090 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: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -263.061587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.061587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.061587 (E_RNA) where: Base-Base interactions energy: -176.470 where: short stacking energy: -83.487 Base-Backbone interact. energy: 0.295 local terms energy: -86.886289 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -22.094 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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -244.838704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.838704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.838704 (E_RNA) where: Base-Base interactions energy: -161.269 where: short stacking energy: -79.152 Base-Backbone interact. energy: -0.079 local terms energy: -83.490143 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -17.701 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: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -220.229433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.229433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.229433 (E_RNA) where: Base-Base interactions energy: -149.396 where: short stacking energy: -69.021 Base-Backbone interact. energy: -0.053 local terms energy: -70.780736 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -16.041 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: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -232.452777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.452777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.452777 (E_RNA) where: Base-Base interactions energy: -151.818 where: short stacking energy: -63.158 Base-Backbone interact. energy: -0.525 local terms energy: -80.110480 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -17.956 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: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -199.369664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.369664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.369664 (E_RNA) where: Base-Base interactions energy: -121.413 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.055 local terms energy: -77.901645 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -14.894 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: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -213.504663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.504663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.504663 (E_RNA) where: Base-Base interactions energy: -144.923 where: short stacking energy: -65.791 Base-Backbone interact. energy: -0.897 local terms energy: -67.684274 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -13.373 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: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -153.987064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.987064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.987064 (E_RNA) where: Base-Base interactions energy: -77.438 where: short stacking energy: -46.225 Base-Backbone interact. energy: -0.142 local terms energy: -76.407921 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -6.730 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: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -106.843075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.843075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.843075 (E_RNA) where: Base-Base interactions energy: -46.512 where: short stacking energy: -35.410 Base-Backbone interact. energy: -0.780 local terms energy: -59.551269 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -3.435 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -89.239031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.239031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.239031 (E_RNA) where: Base-Base interactions energy: -35.668 where: short stacking energy: -29.456 Base-Backbone interact. energy: -0.770 local terms energy: -52.801458 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -2.576 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: 299 Temperature: 1.350000 Total energy: -85.553383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.553383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.553383 (E_RNA) where: Base-Base interactions energy: -30.509 where: short stacking energy: -21.323 Base-Backbone interact. energy: -0.441 local terms energy: -54.603118 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -10.845 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: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -270.050195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.050195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.050195 (E_RNA) where: Base-Base interactions energy: -181.081 where: short stacking energy: -83.250 Base-Backbone interact. energy: 0.096 local terms energy: -89.064987 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -238.384007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.384007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.384007 (E_RNA) where: Base-Base interactions energy: -154.118 where: short stacking energy: -70.397 Base-Backbone interact. energy: -0.036 local terms energy: -84.230430 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -18.956 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: 300 Temperature: 1.000000 Total energy: -238.922678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.922678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.922678 (E_RNA) where: Base-Base interactions energy: -154.008 where: short stacking energy: -76.716 Base-Backbone interact. energy: -0.001 local terms energy: -84.913406 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -19.791 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: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -197.671150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.671150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.671150 (E_RNA) where: Base-Base interactions energy: -118.062 where: short stacking energy: -70.500 Base-Backbone interact. energy: -0.283 local terms energy: -79.325997 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -220.407008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.407008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.407008 (E_RNA) where: Base-Base interactions energy: -144.503 where: short stacking energy: -64.266 Base-Backbone interact. energy: -0.154 local terms energy: -75.750359 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -14.635 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: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -202.443738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.443738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.443738 (E_RNA) where: Base-Base interactions energy: -129.216 where: short stacking energy: -66.948 Base-Backbone interact. energy: -0.014 local terms energy: -73.213116 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -10.713 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -97.201733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.201733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.201733 (E_RNA) where: Base-Base interactions energy: -36.231 where: short stacking energy: -30.018 Base-Backbone interact. energy: -0.196 local terms energy: -60.774478 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: 0.467 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: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -111.723113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.723113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.723113 (E_RNA) where: Base-Base interactions energy: -53.320 where: short stacking energy: -25.795 Base-Backbone interact. energy: -0.312 local terms energy: -58.091243 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: 1.740 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: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -88.259133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.259133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259133 (E_RNA) where: Base-Base interactions energy: -29.731 where: short stacking energy: -18.243 Base-Backbone interact. energy: -0.249 local terms energy: -58.279389 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -0.849 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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -85.714820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.714820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.714820 (E_RNA) where: Base-Base interactions energy: -26.631 where: short stacking energy: -25.869 Base-Backbone interact. energy: -0.366 local terms energy: -58.718313 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -257.238044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.238044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.238044 (E_RNA) where: Base-Base interactions energy: -169.448 where: short stacking energy: -76.291 Base-Backbone interact. energy: -0.925 local terms energy: -86.865065 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -252.523948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.523948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.523948 (E_RNA) where: Base-Base interactions energy: -168.429 where: short stacking energy: -73.656 Base-Backbone interact. energy: -0.048 local terms energy: -84.047353 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -227.705189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.705189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.705189 (E_RNA) where: Base-Base interactions energy: -150.464 where: short stacking energy: -74.450 Base-Backbone interact. energy: 0.226 local terms energy: -77.467566 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -17.464 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: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -231.997987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.997987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.997987 (E_RNA) where: Base-Base interactions energy: -158.571 where: short stacking energy: -68.955 Base-Backbone interact. energy: -0.137 local terms energy: -73.290547 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -15.221 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: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -206.048477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.048477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.048477 (E_RNA) where: Base-Base interactions energy: -126.095 where: short stacking energy: -55.707 Base-Backbone interact. energy: 0.780 local terms energy: -80.732875 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -19.561 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -176.274687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.274687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.274687 (E_RNA) where: Base-Base interactions energy: -101.872 where: short stacking energy: -53.127 Base-Backbone interact. energy: 0.174 local terms energy: -74.576825 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -109.486517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.486517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.486517 (E_RNA) where: Base-Base interactions energy: -48.732 where: short stacking energy: -26.244 Base-Backbone interact. energy: -0.151 local terms energy: -60.603457 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -2.298 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: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -94.545199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.545199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.545199 (E_RNA) where: Base-Base interactions energy: -43.386 where: short stacking energy: -32.112 Base-Backbone interact. energy: -0.934 local terms energy: -50.225690 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -8.739 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -2.572 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: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -92.913083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.913083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.913083 (E_RNA) where: Base-Base interactions energy: -38.731 where: short stacking energy: -33.326 Base-Backbone interact. energy: 1.755 local terms energy: -55.937014 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -10.959 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -6.979 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: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -123.689925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.689925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.689925 (E_RNA) where: Base-Base interactions energy: -63.744 where: short stacking energy: -35.253 Base-Backbone interact. energy: -0.348 local terms energy: -59.598574 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -248.743829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.743829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.743829 (E_RNA) where: Base-Base interactions energy: -158.574 where: short stacking energy: -70.863 Base-Backbone interact. energy: -0.012 local terms energy: -90.157670 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -23.838 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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -264.491387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.491387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.491387 (E_RNA) where: Base-Base interactions energy: -172.068 where: short stacking energy: -74.816 Base-Backbone interact. energy: -0.620 local terms energy: -91.803019 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -20.538 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: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -229.858284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.858284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.858284 (E_RNA) where: Base-Base interactions energy: -149.838 where: short stacking energy: -66.945 Base-Backbone interact. energy: -0.137 local terms energy: -79.882927 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -16.246 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: 302 Temperature: 1.050000 Total energy: -231.135783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.135783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.135783 (E_RNA) where: Base-Base interactions energy: -152.746 where: short stacking energy: -68.035 Base-Backbone interact. energy: -0.254 local terms energy: -78.135209 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -16.010 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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -217.761988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.761988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.761988 (E_RNA) where: Base-Base interactions energy: -139.842 where: short stacking energy: -72.876 Base-Backbone interact. energy: -0.044 local terms energy: -77.876066 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -16.025 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -178.099973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.099973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.099973 (E_RNA) where: Base-Base interactions energy: -104.026 where: short stacking energy: -47.462 Base-Backbone interact. energy: -0.585 local terms energy: -73.488971 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -11.778 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: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -121.146734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.146734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.146734 (E_RNA) where: Base-Base interactions energy: -55.374 where: short stacking energy: -43.576 Base-Backbone interact. energy: -0.170 local terms energy: -65.602723 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -82.565588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.565588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.565588 (E_RNA) where: Base-Base interactions energy: -33.212 where: short stacking energy: -29.714 Base-Backbone interact. energy: 0.625 local terms energy: -49.978289 where: bonds (distance) C4'-P energy: -7.303 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: 2.501 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: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -92.048277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.048277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.048277 (E_RNA) where: Base-Base interactions energy: -41.612 where: short stacking energy: -36.518 Base-Backbone interact. energy: 0.660 local terms energy: -51.096436 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -9.178 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -7.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -92.663068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.663068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.663068 (E_RNA) where: Base-Base interactions energy: -35.917 where: short stacking energy: -35.917 Base-Backbone interact. energy: 3.786 local terms energy: -60.531751 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -250.790058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.790058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.790058 (E_RNA) where: Base-Base interactions energy: -162.482 where: short stacking energy: -79.273 Base-Backbone interact. energy: -0.004 local terms energy: -88.304127 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -24.771 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: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -234.592885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.592885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.592885 (E_RNA) where: Base-Base interactions energy: -150.560 where: short stacking energy: -61.578 Base-Backbone interact. energy: -0.096 local terms energy: -83.937254 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -266.632093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.632093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.632093 (E_RNA) where: Base-Base interactions energy: -177.040 where: short stacking energy: -71.752 Base-Backbone interact. energy: -0.299 local terms energy: -89.292989 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -248.837654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.837654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.837654 (E_RNA) where: Base-Base interactions energy: -167.509 where: short stacking energy: -67.835 Base-Backbone interact. energy: -0.232 local terms energy: -81.096581 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -14.760 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -235.364741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.364741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.364741 (E_RNA) where: Base-Base interactions energy: -155.765 where: short stacking energy: -58.818 Base-Backbone interact. energy: -0.265 local terms energy: -79.334861 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -198.568087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.568087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.568087 (E_RNA) where: Base-Base interactions energy: -120.119 where: short stacking energy: -54.342 Base-Backbone interact. energy: -0.140 local terms energy: -78.309842 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -111.856426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.856426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.856426 (E_RNA) where: Base-Base interactions energy: -52.269 where: short stacking energy: -29.622 Base-Backbone interact. energy: -0.286 local terms energy: -59.301346 where: bonds (distance) C4'-P energy: -8.246 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -5.278 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: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -95.023102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.023102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.023102 (E_RNA) where: Base-Base interactions energy: -30.305 where: short stacking energy: -24.119 Base-Backbone interact. energy: -0.307 local terms energy: -64.411026 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: 4.563 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: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -93.815202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.815202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.815202 (E_RNA) where: Base-Base interactions energy: -36.723 where: short stacking energy: -35.077 Base-Backbone interact. energy: 0.968 local terms energy: -58.060289 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -3.513 tors. eta vs tors. theta energy: -11.513 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -85.571551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.571551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.571551 (E_RNA) where: Base-Base interactions energy: -28.693 where: short stacking energy: -25.573 Base-Backbone interact. energy: -0.722 local terms energy: -56.156222 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: 0.940 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: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -268.126043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.126043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.126043 (E_RNA) where: Base-Base interactions energy: -173.843 where: short stacking energy: -77.108 Base-Backbone interact. energy: -0.010 local terms energy: -94.272823 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -25.773 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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -249.989450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.989450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.989450 (E_RNA) where: Base-Base interactions energy: -164.833 where: short stacking energy: -73.826 Base-Backbone interact. energy: -1.029 local terms energy: -84.128378 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -19.895 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: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -263.288505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.288505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.288505 (E_RNA) where: Base-Base interactions energy: -178.385 where: short stacking energy: -74.085 Base-Backbone interact. energy: 0.127 local terms energy: -85.030479 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -217.476042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.476042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.476042 (E_RNA) where: Base-Base interactions energy: -142.745 where: short stacking energy: -59.155 Base-Backbone interact. energy: -0.659 local terms energy: -74.072018 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -16.198 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: 304 Temperature: 1.100000 Total energy: -233.907052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.907052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.907052 (E_RNA) where: Base-Base interactions energy: -150.546 where: short stacking energy: -69.229 Base-Backbone interact. energy: -0.021 local terms energy: -83.340535 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -8.534 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: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -208.964218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.964218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.964218 (E_RNA) where: Base-Base interactions energy: -131.916 where: short stacking energy: -57.818 Base-Backbone interact. energy: 0.259 local terms energy: -77.307667 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -105.115575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.115575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.115575 (E_RNA) where: Base-Base interactions energy: -36.106 where: short stacking energy: -29.375 Base-Backbone interact. energy: -0.126 local terms energy: -68.883341 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -6.473 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: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -115.136148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.136148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.136148 (E_RNA) where: Base-Base interactions energy: -49.222 where: short stacking energy: -34.688 Base-Backbone interact. energy: -0.236 local terms energy: -65.678143 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -2.727 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: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -92.987999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.987999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.987999 (E_RNA) where: Base-Base interactions energy: -32.694 where: short stacking energy: -20.126 Base-Backbone interact. energy: -0.257 local terms energy: -60.037009 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -0.112 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: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -97.766866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.766866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.766866 (E_RNA) where: Base-Base interactions energy: -36.899 where: short stacking energy: -26.214 Base-Backbone interact. energy: -0.179 local terms energy: -60.688751 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -263.007759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.007759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.007759 (E_RNA) where: Base-Base interactions energy: -173.650 where: short stacking energy: -83.098 Base-Backbone interact. energy: -0.004 local terms energy: -89.353042 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -23.229 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: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -271.418196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.418196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.418196 (E_RNA) where: Base-Base interactions energy: -181.362 where: short stacking energy: -74.542 Base-Backbone interact. energy: -0.677 local terms energy: -89.378908 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -270.123512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.123512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.123512 (E_RNA) where: Base-Base interactions energy: -174.811 where: short stacking energy: -89.011 Base-Backbone interact. energy: -0.000 local terms energy: -95.312471 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -25.199 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: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -243.655896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.655896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.655896 (E_RNA) where: Base-Base interactions energy: -163.598 where: short stacking energy: -76.739 Base-Backbone interact. energy: -0.023 local terms energy: -80.034964 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -223.998241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.998241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.998241 (E_RNA) where: Base-Base interactions energy: -146.087 where: short stacking energy: -69.824 Base-Backbone interact. energy: -0.070 local terms energy: -77.841610 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -239.304181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.304181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.304181 (E_RNA) where: Base-Base interactions energy: -149.433 where: short stacking energy: -71.472 Base-Backbone interact. energy: -0.001 local terms energy: -89.870376 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -23.586 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: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -112.854339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.854339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.854339 (E_RNA) where: Base-Base interactions energy: -48.774 where: short stacking energy: -29.015 Base-Backbone interact. energy: -0.583 local terms energy: -63.497384 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -4.679 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: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -96.717144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.717144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.717144 (E_RNA) where: Base-Base interactions energy: -38.077 where: short stacking energy: -38.075 Base-Backbone interact. energy: -0.150 local terms energy: -58.489932 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -2.676 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: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -93.109119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.109119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.109119 (E_RNA) where: Base-Base interactions energy: -29.654 where: short stacking energy: -29.280 Base-Backbone interact. energy: -0.124 local terms energy: -63.331553 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -5.965 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: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -83.282147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.282147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.282147 (E_RNA) where: Base-Base interactions energy: -38.472 where: short stacking energy: -35.134 Base-Backbone interact. energy: 1.366 local terms energy: -46.175432 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -1.028 tors. eta vs tors. theta energy: -0.651 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: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -266.989428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.989428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.989428 (E_RNA) where: Base-Base interactions energy: -169.938 where: short stacking energy: -77.085 Base-Backbone interact. energy: -0.995 local terms energy: -96.056041 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -25.442 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: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -263.312752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.312752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.312752 (E_RNA) where: Base-Base interactions energy: -168.727 where: short stacking energy: -85.922 Base-Backbone interact. energy: -0.741 local terms energy: -93.844877 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -25.510 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: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -245.832756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.832756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.832756 (E_RNA) where: Base-Base interactions energy: -154.362 where: short stacking energy: -79.576 Base-Backbone interact. energy: -0.002 local terms energy: -91.468792 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -233.532417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.532417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.532417 (E_RNA) where: Base-Base interactions energy: -153.167 where: short stacking energy: -67.527 Base-Backbone interact. energy: -0.377 local terms energy: -79.988141 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -227.041921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.041921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.041921 (E_RNA) where: Base-Base interactions energy: -147.068 where: short stacking energy: -58.759 Base-Backbone interact. energy: -0.047 local terms energy: -79.926967 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -209.201203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.201203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.201203 (E_RNA) where: Base-Base interactions energy: -126.305 where: short stacking energy: -67.403 Base-Backbone interact. energy: 2.069 local terms energy: -84.965022 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -15.764 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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -98.904620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.904620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.904620 (E_RNA) where: Base-Base interactions energy: -35.731 where: short stacking energy: -35.169 Base-Backbone interact. energy: -0.158 local terms energy: -63.015392 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: 0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -90.924840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.924840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.924840 (E_RNA) where: Base-Base interactions energy: -36.911 where: short stacking energy: -34.858 Base-Backbone interact. energy: -0.379 local terms energy: -53.634085 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -86.612846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.612846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.612846 (E_RNA) where: Base-Base interactions energy: -33.519 where: short stacking energy: -31.408 Base-Backbone interact. energy: -0.555 local terms energy: -52.538440 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -91.820825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.820825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.820825 (E_RNA) where: Base-Base interactions energy: -35.159 where: short stacking energy: -23.430 Base-Backbone interact. energy: -0.802 local terms energy: -55.860179 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -0.287 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: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -275.187347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.187347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.187347 (E_RNA) where: Base-Base interactions energy: -177.791 where: short stacking energy: -86.659 Base-Backbone interact. energy: -1.961 local terms energy: -95.434901 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -25.653 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: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -253.475681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.475681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.475681 (E_RNA) where: Base-Base interactions energy: -161.720 where: short stacking energy: -74.420 Base-Backbone interact. energy: -0.031 local terms energy: -91.724941 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -24.691 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: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -245.654799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.654799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.654799 (E_RNA) where: Base-Base interactions energy: -163.265 where: short stacking energy: -71.394 Base-Backbone interact. energy: -0.063 local terms energy: -82.326070 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -236.080628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.080628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.080628 (E_RNA) where: Base-Base interactions energy: -152.305 where: short stacking energy: -69.348 Base-Backbone interact. energy: -0.770 local terms energy: -83.005271 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -19.579 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -214.119606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.119606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.119606 (E_RNA) where: Base-Base interactions energy: -130.188 where: short stacking energy: -57.015 Base-Backbone interact. energy: -0.056 local terms energy: -83.875145 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -13.229 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: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -216.340201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.340201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.340201 (E_RNA) where: Base-Base interactions energy: -146.303 where: short stacking energy: -69.900 Base-Backbone interact. energy: -0.002 local terms energy: -70.034942 where: bonds (distance) C4'-P energy: -9.909 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -19.462 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: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -110.414685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.414685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.414685 (E_RNA) where: Base-Base interactions energy: -48.615 where: short stacking energy: -35.520 Base-Backbone interact. energy: -0.078 local terms energy: -61.721567 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -104.153339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.153339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.153339 (E_RNA) where: Base-Base interactions energy: -45.409 where: short stacking energy: -28.647 Base-Backbone interact. energy: -0.255 local terms energy: -58.488930 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: 0.239 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: 307 Temperature: 1.300000 Total energy: -97.270336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.270336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.270336 (E_RNA) where: Base-Base interactions energy: -38.075 where: short stacking energy: -27.300 Base-Backbone interact. energy: -0.493 local terms energy: -58.702796 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -1.749 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: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -83.865869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.865869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.865869 (E_RNA) where: Base-Base interactions energy: -39.762 where: short stacking energy: -31.621 Base-Backbone interact. energy: -0.964 local terms energy: -43.139822 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -11.416 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -1.914 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: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -274.794661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.794661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.794661 (E_RNA) where: Base-Base interactions energy: -177.423 where: short stacking energy: -78.091 Base-Backbone interact. energy: -2.507 local terms energy: -94.865254 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -24.362 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: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -240.384404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.384404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.384404 (E_RNA) where: Base-Base interactions energy: -153.980 where: short stacking energy: -68.910 Base-Backbone interact. energy: -0.630 local terms energy: -85.773947 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -251.590311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.590311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.590311 (E_RNA) where: Base-Base interactions energy: -161.932 where: short stacking energy: -81.584 Base-Backbone interact. energy: -0.402 local terms energy: -89.255836 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -13.886 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: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -236.470291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.470291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.470291 (E_RNA) where: Base-Base interactions energy: -152.277 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.275 local terms energy: -83.918267 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -224.159036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.159036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.159036 (E_RNA) where: Base-Base interactions energy: -143.995 where: short stacking energy: -71.762 Base-Backbone interact. energy: -0.075 local terms energy: -80.089299 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -20.470 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: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -216.163883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.163883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.163883 (E_RNA) where: Base-Base interactions energy: -135.065 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.728 local terms energy: -80.370081 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -18.236 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: 308 Temperature: 1.200000 Total energy: -90.022654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.022654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.022654 (E_RNA) where: Base-Base interactions energy: -41.298 where: short stacking energy: -37.395 Base-Backbone interact. energy: -0.161 local terms energy: -48.563902 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -9.495 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -2.699 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: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -93.537304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.537304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.537304 (E_RNA) where: Base-Base interactions energy: -35.726 where: short stacking energy: -35.726 Base-Backbone interact. energy: -0.165 local terms energy: -57.646509 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -3.946 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: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -87.836050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.836050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.836050 (E_RNA) where: Base-Base interactions energy: -25.068 where: short stacking energy: -22.874 Base-Backbone interact. energy: -0.156 local terms energy: -62.612390 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -3.637 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: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -83.695517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.695517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.695517 (E_RNA) where: Base-Base interactions energy: -39.056 where: short stacking energy: -25.134 Base-Backbone interact. energy: -1.503 local terms energy: -43.137123 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -11.035 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -0.078 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: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -274.047857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.047857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.047857 (E_RNA) where: Base-Base interactions energy: -181.303 where: short stacking energy: -82.562 Base-Backbone interact. energy: -0.437 local terms energy: -92.308487 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -256.216879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.216879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.216879 (E_RNA) where: Base-Base interactions energy: -160.288 where: short stacking energy: -71.271 Base-Backbone interact. energy: -0.909 local terms energy: -95.019239 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -24.874 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: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -241.522571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.522571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.522571 (E_RNA) where: Base-Base interactions energy: -144.459 where: short stacking energy: -84.028 Base-Backbone interact. energy: -0.020 local terms energy: -97.044193 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -25.183 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: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -209.451823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.451823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.451823 (E_RNA) where: Base-Base interactions energy: -128.952 where: short stacking energy: -67.159 Base-Backbone interact. energy: -0.553 local terms energy: -79.946898 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -15.273 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: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -215.671659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.671659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.671659 (E_RNA) where: Base-Base interactions energy: -141.434 where: short stacking energy: -66.882 Base-Backbone interact. energy: -0.037 local terms energy: -74.200991 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -214.933226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.933226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.933226 (E_RNA) where: Base-Base interactions energy: -134.402 where: short stacking energy: -67.062 Base-Backbone interact. energy: -0.100 local terms energy: -80.431471 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -24.408 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: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -112.337639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.337639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.337639 (E_RNA) where: Base-Base interactions energy: -43.721 where: short stacking energy: -41.478 Base-Backbone interact. energy: -0.154 local terms energy: -68.462668 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -10.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -114.931377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.931377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.931377 (E_RNA) where: Base-Base interactions energy: -39.231 where: short stacking energy: -32.824 Base-Backbone interact. energy: 1.135 local terms energy: -76.835759 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -91.538372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.538372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.538372 (E_RNA) where: Base-Base interactions energy: -24.823 where: short stacking energy: -24.823 Base-Backbone interact. energy: -0.640 local terms energy: -66.076248 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -2.492 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: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -91.020220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.020220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.020220 (E_RNA) where: Base-Base interactions energy: -34.278 where: short stacking energy: -29.338 Base-Backbone interact. energy: -0.093 local terms energy: -56.649597 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -6.732 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: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -257.647652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.647652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.647652 (E_RNA) where: Base-Base interactions energy: -173.156 where: short stacking energy: -81.140 Base-Backbone interact. energy: -0.044 local terms energy: -84.448499 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -257.160705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.160705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.160705 (E_RNA) where: Base-Base interactions energy: -175.259 where: short stacking energy: -71.931 Base-Backbone interact. energy: -0.891 local terms energy: -81.011256 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -18.644 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: 310 Temperature: 1.000000 Total energy: -239.802126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.802126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.802126 (E_RNA) where: Base-Base interactions energy: -141.090 where: short stacking energy: -71.170 Base-Backbone interact. energy: -0.090 local terms energy: -98.622939 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -25.471 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: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -234.817226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.817226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.817226 (E_RNA) where: Base-Base interactions energy: -158.101 where: short stacking energy: -71.655 Base-Backbone interact. energy: 0.460 local terms energy: -77.176313 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -19.520 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: 310 Temperature: 1.100000 Total energy: -224.789290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.789290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.789290 (E_RNA) where: Base-Base interactions energy: -141.193 where: short stacking energy: -66.579 Base-Backbone interact. energy: -0.150 local terms energy: -83.445453 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -16.389 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: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -221.180649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.180649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.180649 (E_RNA) where: Base-Base interactions energy: -144.101 where: short stacking energy: -59.363 Base-Backbone interact. energy: -0.051 local terms energy: -77.028740 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -15.249 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: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -102.189430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.189430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.189430 (E_RNA) where: Base-Base interactions energy: -34.612 where: short stacking energy: -34.438 Base-Backbone interact. energy: 0.308 local terms energy: -67.885601 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -10.029 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -98.005883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.005883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.005883 (E_RNA) where: Base-Base interactions energy: -36.041 where: short stacking energy: -32.676 Base-Backbone interact. energy: 0.134 local terms energy: -62.098657 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -2.037 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: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -89.020434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.020434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.020434 (E_RNA) where: Base-Base interactions energy: -21.189 where: short stacking energy: -12.984 Base-Backbone interact. energy: -0.930 local terms energy: -66.901136 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -2.045 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: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -82.510190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.510190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.510190 (E_RNA) where: Base-Base interactions energy: -38.270 where: short stacking energy: -29.041 Base-Backbone interact. energy: -0.600 local terms energy: -43.640012 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -7.590 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -261.300704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.300704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.300704 (E_RNA) where: Base-Base interactions energy: -169.516 where: short stacking energy: -70.669 Base-Backbone interact. energy: -0.469 local terms energy: -91.316276 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -19.945 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: 311 Temperature: 0.950000 Total energy: -242.414445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.414445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.414445 (E_RNA) where: Base-Base interactions energy: -152.561 where: short stacking energy: -78.326 Base-Backbone interact. energy: -0.106 local terms energy: -89.746891 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -22.615 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: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -262.635206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.635206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.635206 (E_RNA) where: Base-Base interactions energy: -179.609 where: short stacking energy: -82.658 Base-Backbone interact. energy: -0.675 local terms energy: -82.351822 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -18.456 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: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -229.554629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.554629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.554629 (E_RNA) where: Base-Base interactions energy: -149.434 where: short stacking energy: -66.637 Base-Backbone interact. energy: -0.542 local terms energy: -79.578840 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -11.720 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -16.804 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: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -227.293181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.293181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.293181 (E_RNA) where: Base-Base interactions energy: -144.279 where: short stacking energy: -77.696 Base-Backbone interact. energy: 0.011 local terms energy: -83.024926 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -22.964 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: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -201.644892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.644892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.644892 (E_RNA) where: Base-Base interactions energy: -124.531 where: short stacking energy: -62.317 Base-Backbone interact. energy: -0.257 local terms energy: -76.857377 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -13.618 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: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -107.797992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.797992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.797992 (E_RNA) where: Base-Base interactions energy: -40.668 where: short stacking energy: -34.584 Base-Backbone interact. energy: -0.336 local terms energy: -66.794410 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -5.711 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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -105.526888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.526888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.526888 (E_RNA) where: Base-Base interactions energy: -36.857 where: short stacking energy: -36.372 Base-Backbone interact. energy: -1.187 local terms energy: -67.483661 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -7.920 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: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -97.571647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.571647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.571647 (E_RNA) where: Base-Base interactions energy: -42.090 where: short stacking energy: -38.722 Base-Backbone interact. energy: -0.960 local terms energy: -54.521874 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -10.857 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -9.710 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: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -85.808861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.808861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.808861 (E_RNA) where: Base-Base interactions energy: -28.951 where: short stacking energy: -25.709 Base-Backbone interact. energy: -0.570 local terms energy: -56.288228 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: 1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -251.699069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.699069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.699069 (E_RNA) where: Base-Base interactions energy: -161.411 where: short stacking energy: -67.860 Base-Backbone interact. energy: -0.350 local terms energy: -89.937490 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -256.076980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.076980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.076980 (E_RNA) where: Base-Base interactions energy: -168.582 where: short stacking energy: -71.750 Base-Backbone interact. energy: -0.066 local terms energy: -87.429358 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -12.595 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: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -232.273836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.273836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.273836 (E_RNA) where: Base-Base interactions energy: -150.741 where: short stacking energy: -73.405 Base-Backbone interact. energy: 0.291 local terms energy: -81.823854 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -9.813 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -255.574714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.574714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.574714 (E_RNA) where: Base-Base interactions energy: -165.964 where: short stacking energy: -79.359 Base-Backbone interact. energy: -0.184 local terms energy: -89.427296 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -203.479869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.479869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.479869 (E_RNA) where: Base-Base interactions energy: -131.485 where: short stacking energy: -53.743 Base-Backbone interact. energy: -0.187 local terms energy: -71.807991 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -199.436487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.436487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.436487 (E_RNA) where: Base-Base interactions energy: -128.591 where: short stacking energy: -45.977 Base-Backbone interact. energy: -1.913 local terms energy: -68.932894 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -14.143 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: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -96.844739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.844739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.844739 (E_RNA) where: Base-Base interactions energy: -34.027 where: short stacking energy: -27.431 Base-Backbone interact. energy: -0.040 local terms energy: -62.777570 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -89.485265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.485265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.485265 (E_RNA) where: Base-Base interactions energy: -35.251 where: short stacking energy: -35.251 Base-Backbone interact. energy: -0.220 local terms energy: -54.013786 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: 1.023 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: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -90.450718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.450718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.450718 (E_RNA) where: Base-Base interactions energy: -32.119 where: short stacking energy: -32.242 Base-Backbone interact. energy: -0.168 local terms energy: -58.164147 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -9.483 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -3.418 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: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -89.999134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.999134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.999134 (E_RNA) where: Base-Base interactions energy: -31.744 where: short stacking energy: -26.354 Base-Backbone interact. energy: -0.917 local terms energy: -57.338594 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -5.982 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: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -255.825475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.825475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.825475 (E_RNA) where: Base-Base interactions energy: -168.008 where: short stacking energy: -70.648 Base-Backbone interact. energy: -0.187 local terms energy: -87.630376 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -15.189 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: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -254.055099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.055099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.055099 (E_RNA) where: Base-Base interactions energy: -172.512 where: short stacking energy: -67.955 Base-Backbone interact. energy: -0.021 local terms energy: -81.522528 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -241.067486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.067486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.067486 (E_RNA) where: Base-Base interactions energy: -153.396 where: short stacking energy: -71.406 Base-Backbone interact. energy: -0.167 local terms energy: -87.504273 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -20.819 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: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -259.323607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.323607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.323607 (E_RNA) where: Base-Base interactions energy: -177.061 where: short stacking energy: -70.377 Base-Backbone interact. energy: -0.500 local terms energy: -81.762326 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -21.329 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: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -207.079767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.079767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.079767 (E_RNA) where: Base-Base interactions energy: -134.013 where: short stacking energy: -63.192 Base-Backbone interact. energy: -0.196 local terms energy: -72.871311 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -10.086 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: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -186.653481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.653481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.653481 (E_RNA) where: Base-Base interactions energy: -110.155 where: short stacking energy: -52.856 Base-Backbone interact. energy: -0.202 local terms energy: -76.295925 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -13.505 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: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -105.289449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.289449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.289449 (E_RNA) where: Base-Base interactions energy: -41.128 where: short stacking energy: -39.071 Base-Backbone interact. energy: -0.030 local terms energy: -64.131407 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -128.958990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.958990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.958990 (E_RNA) where: Base-Base interactions energy: -76.066 where: short stacking energy: -38.965 Base-Backbone interact. energy: -0.164 local terms energy: -52.728744 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -4.734 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: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -94.717623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.717623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.717623 (E_RNA) where: Base-Base interactions energy: -28.381 where: short stacking energy: -22.071 Base-Backbone interact. energy: -0.245 local terms energy: -66.091857 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -6.602 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: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -92.520382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.520382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.520382 (E_RNA) where: Base-Base interactions energy: -33.713 where: short stacking energy: -18.112 Base-Backbone interact. energy: -0.283 local terms energy: -58.524466 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: 2.087 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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -277.343140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.343140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.343140 (E_RNA) where: Base-Base interactions energy: -171.930 where: short stacking energy: -82.085 Base-Backbone interact. energy: -0.642 local terms energy: -104.771143 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -246.537127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.537127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.537127 (E_RNA) where: Base-Base interactions energy: -158.744 where: short stacking energy: -69.428 Base-Backbone interact. energy: -1.568 local terms energy: -86.225084 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -18.364 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: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -267.165857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.165857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.165857 (E_RNA) where: Base-Base interactions energy: -183.134 where: short stacking energy: -75.176 Base-Backbone interact. energy: 0.867 local terms energy: -84.899025 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -17.999 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: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -226.848603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.848603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.848603 (E_RNA) where: Base-Base interactions energy: -140.822 where: short stacking energy: -64.535 Base-Backbone interact. energy: -0.093 local terms energy: -85.933809 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -18.254 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: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -188.930345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.930345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.930345 (E_RNA) where: Base-Base interactions energy: -115.552 where: short stacking energy: -53.911 Base-Backbone interact. energy: -0.937 local terms energy: -72.441528 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -9.546 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: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -201.574151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.574151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.574151 (E_RNA) where: Base-Base interactions energy: -127.377 where: short stacking energy: -63.372 Base-Backbone interact. energy: -0.033 local terms energy: -74.164253 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -15.105 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: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -142.593297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.593297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.593297 (E_RNA) where: Base-Base interactions energy: -75.955 where: short stacking energy: -28.916 Base-Backbone interact. energy: -0.647 local terms energy: -65.991913 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -1.377 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -100.089238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.089238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.089238 (E_RNA) where: Base-Base interactions energy: -43.773 where: short stacking energy: -34.687 Base-Backbone interact. energy: -0.473 local terms energy: -55.843275 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -2.243 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: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -88.022502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.022502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.022502 (E_RNA) where: Base-Base interactions energy: -31.242 where: short stacking energy: -26.847 Base-Backbone interact. energy: -1.380 local terms energy: -55.400648 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -2.140 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: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -97.025627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.025627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.025627 (E_RNA) where: Base-Base interactions energy: -29.507 where: short stacking energy: -19.803 Base-Backbone interact. energy: -0.168 local terms energy: -67.351564 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -237.204397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.204397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.204397 (E_RNA) where: Base-Base interactions energy: -150.390 where: short stacking energy: -74.840 Base-Backbone interact. energy: -0.001 local terms energy: -86.813274 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -19.975 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: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -259.960576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.960576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.960576 (E_RNA) where: Base-Base interactions energy: -172.465 where: short stacking energy: -66.914 Base-Backbone interact. energy: 0.143 local terms energy: -87.638811 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -23.018 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -254.671689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.671689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.671689 (E_RNA) where: Base-Base interactions energy: -169.312 where: short stacking energy: -70.437 Base-Backbone interact. energy: -0.884 local terms energy: -84.475416 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -242.599325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.599325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.599325 (E_RNA) where: Base-Base interactions energy: -156.478 where: short stacking energy: -75.223 Base-Backbone interact. energy: -0.084 local terms energy: -86.037256 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -19.770 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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -214.292878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.292878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.292878 (E_RNA) where: Base-Base interactions energy: -131.152 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.190 local terms energy: -82.951204 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -15.446 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: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -138.598596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.598596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.598596 (E_RNA) where: Base-Base interactions energy: -74.939 where: short stacking energy: -46.148 Base-Backbone interact. energy: 5.240 local terms energy: -68.899755 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -9.544 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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -213.819794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.819794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.819794 (E_RNA) where: Base-Base interactions energy: -128.240 where: short stacking energy: -54.366 Base-Backbone interact. energy: -0.109 local terms energy: -85.470802 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -100.014429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.014429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.014429 (E_RNA) where: Base-Base interactions energy: -30.121 where: short stacking energy: -28.129 Base-Backbone interact. energy: -0.018 local terms energy: -69.875577 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -9.078 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -91.562790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.562790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.562790 (E_RNA) where: Base-Base interactions energy: -35.624 where: short stacking energy: -29.716 Base-Backbone interact. energy: -0.257 local terms energy: -55.681145 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -1.248 tors. eta vs tors. theta energy: -3.853 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: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -85.916347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.916347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.916347 (E_RNA) where: Base-Base interactions energy: -21.740 where: short stacking energy: -21.740 Base-Backbone interact. energy: 2.422 local terms energy: -66.598006 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -0.940 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: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -274.960426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.960426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.960426 (E_RNA) where: Base-Base interactions energy: -179.925 where: short stacking energy: -84.847 Base-Backbone interact. energy: 1.059 local terms energy: -96.094768 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -22.901 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -269.836333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.836333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.836333 (E_RNA) where: Base-Base interactions energy: -174.635 where: short stacking energy: -81.671 Base-Backbone interact. energy: -0.443 local terms energy: -94.758426 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -23.187 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: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -222.110383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.110383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.110383 (E_RNA) where: Base-Base interactions energy: -133.566 where: short stacking energy: -68.042 Base-Backbone interact. energy: -0.006 local terms energy: -88.538439 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -19.517 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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -247.671385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.671385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.671385 (E_RNA) where: Base-Base interactions energy: -163.046 where: short stacking energy: -76.590 Base-Backbone interact. energy: -0.006 local terms energy: -84.618935 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -21.344 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: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -115.586463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.586463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.586463 (E_RNA) where: Base-Base interactions energy: -50.708 where: short stacking energy: -50.708 Base-Backbone interact. energy: -0.005 local terms energy: -64.873559 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -8.138 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: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -217.130627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.130627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.130627 (E_RNA) where: Base-Base interactions energy: -132.469 where: short stacking energy: -62.010 Base-Backbone interact. energy: -0.523 local terms energy: -84.138511 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -21.214 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: 316 Temperature: 1.200000 Total energy: -204.057444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057444 (E_RNA) where: Base-Base interactions energy: -125.275 where: short stacking energy: -50.111 Base-Backbone interact. energy: -0.105 local terms energy: -78.677379 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -10.744 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -19.493 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: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -94.412085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.412085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.412085 (E_RNA) where: Base-Base interactions energy: -32.439 where: short stacking energy: -21.809 Base-Backbone interact. energy: 0.355 local terms energy: -62.327950 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: 0.101 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: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -99.599328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.599328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.599328 (E_RNA) where: Base-Base interactions energy: -31.537 where: short stacking energy: -28.983 Base-Backbone interact. energy: -1.057 local terms energy: -67.004941 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -8.561 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: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -100.598316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.598316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.598316 (E_RNA) where: Base-Base interactions energy: -38.390 where: short stacking energy: -37.017 Base-Backbone interact. energy: -0.284 local terms energy: -61.924264 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -3.035 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: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -282.529218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.529218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.529218 (E_RNA) where: Base-Base interactions energy: -194.243 where: short stacking energy: -81.900 Base-Backbone interact. energy: -0.280 local terms energy: -88.006573 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -22.407 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: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -233.454107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.454107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.454107 (E_RNA) where: Base-Base interactions energy: -142.462 where: short stacking energy: -73.753 Base-Backbone interact. energy: -0.150 local terms energy: -90.842278 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -23.519 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: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -252.569479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.569479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.569479 (E_RNA) where: Base-Base interactions energy: -160.629 where: short stacking energy: -77.298 Base-Backbone interact. energy: -0.008 local terms energy: -91.932734 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -22.973 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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -252.051975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.051975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.051975 (E_RNA) where: Base-Base interactions energy: -162.317 where: short stacking energy: -73.359 Base-Backbone interact. energy: -0.223 local terms energy: -89.512355 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -23.338 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: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -127.336490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.336490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.336490 (E_RNA) where: Base-Base interactions energy: -48.471 where: short stacking energy: -48.471 Base-Backbone interact. energy: -0.249 local terms energy: -78.616901 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -11.440 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -189.951717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.951717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.951717 (E_RNA) where: Base-Base interactions energy: -113.428 where: short stacking energy: -56.571 Base-Backbone interact. energy: -0.021 local terms energy: -76.503225 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -14.672 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: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -177.860309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.860309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.860309 (E_RNA) where: Base-Base interactions energy: -94.660 where: short stacking energy: -52.627 Base-Backbone interact. energy: -0.022 local terms energy: -83.177936 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -12.823 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: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -106.038415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.038415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.038415 (E_RNA) where: Base-Base interactions energy: -36.012 where: short stacking energy: -35.783 Base-Backbone interact. energy: -0.045 local terms energy: -69.981618 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -9.131 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: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -89.282386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.282386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.282386 (E_RNA) where: Base-Base interactions energy: -25.411 where: short stacking energy: -23.481 Base-Backbone interact. energy: -0.416 local terms energy: -63.454762 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -0.124 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -89.481350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.481350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.481350 (E_RNA) where: Base-Base interactions energy: -36.980 where: short stacking energy: -35.310 Base-Backbone interact. energy: 1.622 local terms energy: -54.122479 where: bonds (distance) C4'-P energy: -9.104 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -1.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -276.592361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.592361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.592361 (E_RNA) where: Base-Base interactions energy: -188.491 where: short stacking energy: -83.541 Base-Backbone interact. energy: -0.967 local terms energy: -87.134420 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -22.103 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: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -231.478133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.478133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.478133 (E_RNA) where: Base-Base interactions energy: -141.881 where: short stacking energy: -77.649 Base-Backbone interact. energy: -1.251 local terms energy: -88.346151 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -20.986 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -248.357334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.357334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.357334 (E_RNA) where: Base-Base interactions energy: -160.445 where: short stacking energy: -71.958 Base-Backbone interact. energy: -0.101 local terms energy: -87.811557 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -22.593 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: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -240.531529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.531529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.531529 (E_RNA) where: Base-Base interactions energy: -159.270 where: short stacking energy: -65.821 Base-Backbone interact. energy: -0.712 local terms energy: -80.549878 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -20.532 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: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -222.469438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.469438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.469438 (E_RNA) where: Base-Base interactions energy: -138.571 where: short stacking energy: -72.409 Base-Backbone interact. energy: 1.122 local terms energy: -85.020672 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -112.661788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.661788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.661788 (E_RNA) where: Base-Base interactions energy: -42.429 where: short stacking energy: -42.429 Base-Backbone interact. energy: 0.417 local terms energy: -70.649358 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -7.219 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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -191.383369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.383369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.383369 (E_RNA) where: Base-Base interactions energy: -113.432 where: short stacking energy: -51.318 Base-Backbone interact. energy: -0.283 local terms energy: -77.669014 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -11.933 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: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -96.530353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.530353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.530353 (E_RNA) where: Base-Base interactions energy: -34.928 where: short stacking energy: -30.295 Base-Backbone interact. energy: -0.229 local terms energy: -61.373061 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -9.223 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: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -93.287377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.287377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.287377 (E_RNA) where: Base-Base interactions energy: -33.247 where: short stacking energy: -28.678 Base-Backbone interact. energy: -0.191 local terms energy: -59.848646 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -1.325 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: 318 Temperature: 1.350000 Total energy: -88.538773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.538773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.538773 (E_RNA) where: Base-Base interactions energy: -38.667 where: short stacking energy: -16.528 Base-Backbone interact. energy: -0.631 local terms energy: -49.240222 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: 6.975 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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -278.409760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.409760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.409760 (E_RNA) where: Base-Base interactions energy: -183.816 where: short stacking energy: -85.572 Base-Backbone interact. energy: -0.448 local terms energy: -94.145514 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -23.603 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: 319 Temperature: 0.950000 Total energy: -257.049149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.049149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.049149 (E_RNA) where: Base-Base interactions energy: -167.129 where: short stacking energy: -82.603 Base-Backbone interact. energy: -0.434 local terms energy: -89.486984 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -26.465 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -226.630131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.630131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.630131 (E_RNA) where: Base-Base interactions energy: -148.866 where: short stacking energy: -69.326 Base-Backbone interact. energy: -0.045 local terms energy: -77.719560 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -18.629 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -227.068817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.068817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.068817 (E_RNA) where: Base-Base interactions energy: -144.533 where: short stacking energy: -61.900 Base-Backbone interact. energy: -0.038 local terms energy: -82.498424 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -23.102 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: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -237.227126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.227126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.227126 (E_RNA) where: Base-Base interactions energy: -157.944 where: short stacking energy: -59.322 Base-Backbone interact. energy: -0.293 local terms energy: -78.990435 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -16.581 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: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -217.836828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.836828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.836828 (E_RNA) where: Base-Base interactions energy: -136.720 where: short stacking energy: -64.769 Base-Backbone interact. energy: -0.078 local terms energy: -81.038566 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -17.667 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: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -112.111269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.111269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.111269 (E_RNA) where: Base-Base interactions energy: -44.469 where: short stacking energy: -44.094 Base-Backbone interact. energy: -0.220 local terms energy: -67.421796 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -92.129794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.129794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.129794 (E_RNA) where: Base-Base interactions energy: -35.492 where: short stacking energy: -30.098 Base-Backbone interact. energy: 0.421 local terms energy: -57.058952 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -11.023 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -1.929 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -90.817746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.817746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.817746 (E_RNA) where: Base-Base interactions energy: -32.849 where: short stacking energy: -26.161 Base-Backbone interact. energy: 1.408 local terms energy: -59.377131 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -3.994 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: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -86.116921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.116921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.116921 (E_RNA) where: Base-Base interactions energy: -27.956 where: short stacking energy: -27.896 Base-Backbone interact. energy: -1.106 local terms energy: -57.054782 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -1.183 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: 320 Temperature: 0.900000 Total energy: -259.529191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.529191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.529191 (E_RNA) where: Base-Base interactions energy: -172.728 where: short stacking energy: -75.992 Base-Backbone interact. energy: 1.911 local terms energy: -88.711944 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -274.040126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.040126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.040126 (E_RNA) where: Base-Base interactions energy: -190.658 where: short stacking energy: -84.688 Base-Backbone interact. energy: 0.349 local terms energy: -83.731222 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -23.056 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: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -234.773726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.773726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.773726 (E_RNA) where: Base-Base interactions energy: -158.042 where: short stacking energy: -79.313 Base-Backbone interact. energy: -0.441 local terms energy: -76.290726 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -223.318940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.318940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.318940 (E_RNA) where: Base-Base interactions energy: -138.558 where: short stacking energy: -71.259 Base-Backbone interact. energy: -0.299 local terms energy: -84.462456 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -237.098475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.098475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.098475 (E_RNA) where: Base-Base interactions energy: -161.820 where: short stacking energy: -54.362 Base-Backbone interact. energy: 0.094 local terms energy: -75.372332 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -220.806137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.806137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.806137 (E_RNA) where: Base-Base interactions energy: -142.234 where: short stacking energy: -54.899 Base-Backbone interact. energy: -0.051 local terms energy: -78.521851 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -13.306 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: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -112.007517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.007517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.007517 (E_RNA) where: Base-Base interactions energy: -46.535 where: short stacking energy: -45.182 Base-Backbone interact. energy: -0.006 local terms energy: -65.465905 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -86.688857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.688857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.688857 (E_RNA) where: Base-Base interactions energy: -25.915 where: short stacking energy: -16.814 Base-Backbone interact. energy: -0.233 local terms energy: -60.540909 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -9.625 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: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -91.196452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.196452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.196452 (E_RNA) where: Base-Base interactions energy: -30.084 where: short stacking energy: -24.698 Base-Backbone interact. energy: -0.192 local terms energy: -60.921160 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -4.142 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: 320 Temperature: 1.350000 Total energy: -90.009289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.009289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.009289 (E_RNA) where: Base-Base interactions energy: -32.952 where: short stacking energy: -29.086 Base-Backbone interact. energy: -0.336 local terms energy: -56.721364 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: 0.140 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: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -261.427136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.427136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.427136 (E_RNA) where: Base-Base interactions energy: -166.962 where: short stacking energy: -86.376 Base-Backbone interact. energy: -0.009 local terms energy: -94.456240 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -279.053772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.053772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.053772 (E_RNA) where: Base-Base interactions energy: -186.983 where: short stacking energy: -83.134 Base-Backbone interact. energy: -0.414 local terms energy: -91.657008 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -236.439049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.439049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.439049 (E_RNA) where: Base-Base interactions energy: -150.751 where: short stacking energy: -70.165 Base-Backbone interact. energy: -0.132 local terms energy: -85.556531 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -21.743 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: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -233.631857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.631857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.631857 (E_RNA) where: Base-Base interactions energy: -152.005 where: short stacking energy: -60.587 Base-Backbone interact. energy: -0.397 local terms energy: -81.229579 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -19.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -215.561550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.561550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.561550 (E_RNA) where: Base-Base interactions energy: -131.873 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.013 local terms energy: -83.675451 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -21.119 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: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -206.362739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.362739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.362739 (E_RNA) where: Base-Base interactions energy: -123.569 where: short stacking energy: -54.802 Base-Backbone interact. energy: -0.112 local terms energy: -82.681537 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -18.233 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: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -95.970878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.970878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.970878 (E_RNA) where: Base-Base interactions energy: -32.350 where: short stacking energy: -21.249 Base-Backbone interact. energy: -0.775 local terms energy: -62.845656 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -1.679 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: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -99.168657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.168657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.168657 (E_RNA) where: Base-Base interactions energy: -34.063 where: short stacking energy: -25.173 Base-Backbone interact. energy: -1.008 local terms energy: -64.096908 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: 2.115 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: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -100.834040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.834040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.834040 (E_RNA) where: Base-Base interactions energy: -41.459 where: short stacking energy: -23.425 Base-Backbone interact. energy: -0.881 local terms energy: -58.493999 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -11.144 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: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -80.406973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.406973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.406973 (E_RNA) where: Base-Base interactions energy: -22.772 where: short stacking energy: -12.668 Base-Backbone interact. energy: -0.074 local terms energy: -57.561150 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: 4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -276.163966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.163966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.163966 (E_RNA) where: Base-Base interactions energy: -182.634 where: short stacking energy: -75.285 Base-Backbone interact. energy: 0.813 local terms energy: -94.343322 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -21.769 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: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -260.007923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.007923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.007923 (E_RNA) where: Base-Base interactions energy: -170.065 where: short stacking energy: -86.824 Base-Backbone interact. energy: -0.239 local terms energy: -89.703395 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -21.991 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: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -232.491842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.491842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.491842 (E_RNA) where: Base-Base interactions energy: -151.360 where: short stacking energy: -66.048 Base-Backbone interact. energy: -0.150 local terms energy: -80.982000 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -225.837742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.837742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.837742 (E_RNA) where: Base-Base interactions energy: -141.345 where: short stacking energy: -65.525 Base-Backbone interact. energy: -0.002 local terms energy: -84.490740 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -22.702 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: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -219.657949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.657949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.657949 (E_RNA) where: Base-Base interactions energy: -145.694 where: short stacking energy: -69.908 Base-Backbone interact. energy: -0.022 local terms energy: -73.941905 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -9.423 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -209.211831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.211831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.211831 (E_RNA) where: Base-Base interactions energy: -135.832 where: short stacking energy: -63.280 Base-Backbone interact. energy: -0.193 local terms energy: -73.186217 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -94.607030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.607030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.607030 (E_RNA) where: Base-Base interactions energy: -34.191 where: short stacking energy: -28.416 Base-Backbone interact. energy: 0.687 local terms energy: -61.102557 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -106.193533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.193533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.193533 (E_RNA) where: Base-Base interactions energy: -48.104 where: short stacking energy: -37.406 Base-Backbone interact. energy: -0.414 local terms energy: -57.675497 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -84.914973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.914973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.914973 (E_RNA) where: Base-Base interactions energy: -32.216 where: short stacking energy: -28.617 Base-Backbone interact. energy: -0.207 local terms energy: -52.491973 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -8.133 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -2.104 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -92.129800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.129800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.129800 (E_RNA) where: Base-Base interactions energy: -28.015 where: short stacking energy: -25.379 Base-Backbone interact. energy: -0.075 local terms energy: -64.039313 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -5.337 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: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -273.404451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.404451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.404451 (E_RNA) where: Base-Base interactions energy: -178.496 where: short stacking energy: -77.871 Base-Backbone interact. energy: -0.427 local terms energy: -94.482013 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -22.150 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: 323 Temperature: 0.950000 Total energy: -258.394671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.394671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.394671 (E_RNA) where: Base-Base interactions energy: -171.005 where: short stacking energy: -76.922 Base-Backbone interact. energy: -0.423 local terms energy: -86.966181 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -20.117 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: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -235.685555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.685555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.685555 (E_RNA) where: Base-Base interactions energy: -148.353 where: short stacking energy: -71.993 Base-Backbone interact. energy: -1.112 local terms energy: -86.220596 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -20.644 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: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -229.438505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.438505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.438505 (E_RNA) where: Base-Base interactions energy: -150.938 where: short stacking energy: -69.618 Base-Backbone interact. energy: 0.126 local terms energy: -78.625929 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -17.253 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: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -239.342843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.342843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.342843 (E_RNA) where: Base-Base interactions energy: -160.168 where: short stacking energy: -66.747 Base-Backbone interact. energy: -0.404 local terms energy: -78.771378 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -16.880 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -209.436194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.436194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.436194 (E_RNA) where: Base-Base interactions energy: -132.394 where: short stacking energy: -60.194 Base-Backbone interact. energy: -0.459 local terms energy: -76.583132 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -19.678 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: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -131.987894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.987894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.987894 (E_RNA) where: Base-Base interactions energy: -78.091 where: short stacking energy: -35.950 Base-Backbone interact. energy: -0.537 local terms energy: -53.360502 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -10.498 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -3.289 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: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -99.011146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.011146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.011146 (E_RNA) where: Base-Base interactions energy: -42.132 where: short stacking energy: -30.727 Base-Backbone interact. energy: 0.967 local terms energy: -57.845881 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -5.973 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: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -97.208346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.208346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.208346 (E_RNA) where: Base-Base interactions energy: -44.118 where: short stacking energy: -30.756 Base-Backbone interact. energy: -1.269 local terms energy: -51.821117 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -11.102 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -2.624 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -84.352660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.352660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.352660 (E_RNA) where: Base-Base interactions energy: -26.421 where: short stacking energy: -18.882 Base-Backbone interact. energy: -0.461 local terms energy: -57.470321 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -257.741603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.741603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.741603 (E_RNA) where: Base-Base interactions energy: -164.813 where: short stacking energy: -81.056 Base-Backbone interact. energy: 1.910 local terms energy: -94.838960 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -268.914253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.914253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.914253 (E_RNA) where: Base-Base interactions energy: -176.416 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.957 local terms energy: -91.541317 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -238.835657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.835657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.835657 (E_RNA) where: Base-Base interactions energy: -155.492 where: short stacking energy: -75.490 Base-Backbone interact. energy: 0.466 local terms energy: -83.809290 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -18.693 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: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -237.387068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.387068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.387068 (E_RNA) where: Base-Base interactions energy: -157.357 where: short stacking energy: -73.493 Base-Backbone interact. energy: 0.867 local terms energy: -80.896933 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -23.272 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: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -235.489280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.489280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.489280 (E_RNA) where: Base-Base interactions energy: -158.492 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.204 local terms energy: -76.792965 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -18.842 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -215.784019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.784019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.784019 (E_RNA) where: Base-Base interactions energy: -141.274 where: short stacking energy: -54.445 Base-Backbone interact. energy: -0.996 local terms energy: -73.514334 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -90.614508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.614508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.614508 (E_RNA) where: Base-Base interactions energy: -30.662 where: short stacking energy: -24.340 Base-Backbone interact. energy: -0.409 local terms energy: -59.543995 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -11.634 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: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -116.467074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.467074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.467074 (E_RNA) where: Base-Base interactions energy: -70.668 where: short stacking energy: -29.198 Base-Backbone interact. energy: -0.671 local terms energy: -45.129005 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -9.273 flat angles C4'-P-C4' energy: -9.134 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -2.458 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: 324 Temperature: 1.300000 Total energy: -98.142700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.142700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.142700 (E_RNA) where: Base-Base interactions energy: -45.658 where: short stacking energy: -43.885 Base-Backbone interact. energy: -0.019 local terms energy: -52.465161 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -6.410 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: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -82.031715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.031715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.031715 (E_RNA) where: Base-Base interactions energy: -25.723 where: short stacking energy: -21.999 Base-Backbone interact. energy: -0.371 local terms energy: -55.937772 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: 0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -263.369340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.369340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.369340 (E_RNA) where: Base-Base interactions energy: -174.297 where: short stacking energy: -71.054 Base-Backbone interact. energy: -0.119 local terms energy: -88.953980 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -261.050657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.050657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.050657 (E_RNA) where: Base-Base interactions energy: -166.919 where: short stacking energy: -71.733 Base-Backbone interact. energy: -0.392 local terms energy: -93.740002 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -21.096 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -253.916178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.916178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.916178 (E_RNA) where: Base-Base interactions energy: -162.699 where: short stacking energy: -74.070 Base-Backbone interact. energy: 0.045 local terms energy: -91.261589 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -21.786 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: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -233.080683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.080683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.080683 (E_RNA) where: Base-Base interactions energy: -155.158 where: short stacking energy: -74.831 Base-Backbone interact. energy: -0.180 local terms energy: -77.742367 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -221.527282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.527282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.527282 (E_RNA) where: Base-Base interactions energy: -135.415 where: short stacking energy: -62.961 Base-Backbone interact. energy: -0.008 local terms energy: -86.104754 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -197.277693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.277693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.277693 (E_RNA) where: Base-Base interactions energy: -114.594 where: short stacking energy: -52.989 Base-Backbone interact. energy: -1.303 local terms energy: -81.381231 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -100.670809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.670809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.670809 (E_RNA) where: Base-Base interactions energy: -44.211 where: short stacking energy: -24.915 Base-Backbone interact. energy: -0.655 local terms energy: -55.804157 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -0.860 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: 325 Temperature: 1.250000 Total energy: -111.223726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.223726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.223726 (E_RNA) where: Base-Base interactions energy: -45.949 where: short stacking energy: -34.190 Base-Backbone interact. energy: -0.374 local terms energy: -64.900767 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -1.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -103.495269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.495269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.495269 (E_RNA) where: Base-Base interactions energy: -47.886 where: short stacking energy: -20.422 Base-Backbone interact. energy: -0.184 local terms energy: -55.425651 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: 2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -84.786630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.786630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.786630 (E_RNA) where: Base-Base interactions energy: -29.336 where: short stacking energy: -28.832 Base-Backbone interact. energy: -0.191 local terms energy: -55.259886 where: bonds (distance) C4'-P energy: -7.941 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -0.069 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: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -270.551242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.551242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.551242 (E_RNA) where: Base-Base interactions energy: -183.553 where: short stacking energy: -73.432 Base-Backbone interact. energy: -0.384 local terms energy: -86.614251 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -23.077 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: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -260.443750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.443750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.443750 (E_RNA) where: Base-Base interactions energy: -173.827 where: short stacking energy: -73.809 Base-Backbone interact. energy: -0.871 local terms energy: -85.744922 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -19.636 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: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -223.276590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.276590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.276590 (E_RNA) where: Base-Base interactions energy: -142.226 where: short stacking energy: -60.839 Base-Backbone interact. energy: -0.223 local terms energy: -80.826998 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -19.338 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -241.686794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.686794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.686794 (E_RNA) where: Base-Base interactions energy: -158.508 where: short stacking energy: -71.727 Base-Backbone interact. energy: -0.971 local terms energy: -82.207356 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -20.359 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -217.019700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.019700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.019700 (E_RNA) where: Base-Base interactions energy: -148.448 where: short stacking energy: -58.131 Base-Backbone interact. energy: -0.637 local terms energy: -67.935441 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -220.877616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.877616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.877616 (E_RNA) where: Base-Base interactions energy: -142.091 where: short stacking energy: -66.985 Base-Backbone interact. energy: -0.013 local terms energy: -78.773329 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -106.673672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.673672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.673672 (E_RNA) where: Base-Base interactions energy: -46.367 where: short stacking energy: -36.180 Base-Backbone interact. energy: 1.429 local terms energy: -61.735114 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -104.167696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.167696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.167696 (E_RNA) where: Base-Base interactions energy: -36.204 where: short stacking energy: -36.177 Base-Backbone interact. energy: -0.003 local terms energy: -67.960110 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -11.927 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: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -91.186065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.186065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.186065 (E_RNA) where: Base-Base interactions energy: -28.490 where: short stacking energy: -24.731 Base-Backbone interact. energy: -0.065 local terms energy: -62.630876 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: 1.477 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -88.799303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.799303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.799303 (E_RNA) where: Base-Base interactions energy: -43.007 where: short stacking energy: -33.948 Base-Backbone interact. energy: -0.381 local terms energy: -45.411308 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -9.004 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: 3.305 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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -261.291723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.291723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.291723 (E_RNA) where: Base-Base interactions energy: -166.764 where: short stacking energy: -71.022 Base-Backbone interact. energy: -0.037 local terms energy: -94.491194 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -23.594 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: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -231.117805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.117805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.117805 (E_RNA) where: Base-Base interactions energy: -142.274 where: short stacking energy: -56.470 Base-Backbone interact. energy: -0.212 local terms energy: -88.632606 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -20.229 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: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -241.076385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.076385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.076385 (E_RNA) where: Base-Base interactions energy: -157.336 where: short stacking energy: -73.927 Base-Backbone interact. energy: -0.428 local terms energy: -83.312209 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -19.250 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: 327 Temperature: 1.050000 Total energy: -221.573884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.573884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.573884 (E_RNA) where: Base-Base interactions energy: -145.498 where: short stacking energy: -73.124 Base-Backbone interact. energy: -0.987 local terms energy: -75.089544 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -15.927 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: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -219.629354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.629354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.629354 (E_RNA) where: Base-Base interactions energy: -142.086 where: short stacking energy: -61.826 Base-Backbone interact. energy: -0.107 local terms energy: -77.436477 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -14.224 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: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -221.738692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.738692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.738692 (E_RNA) where: Base-Base interactions energy: -141.937 where: short stacking energy: -52.233 Base-Backbone interact. energy: -0.361 local terms energy: -79.440531 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -17.679 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: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -101.657762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.657762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.657762 (E_RNA) where: Base-Base interactions energy: -38.686 where: short stacking energy: -37.302 Base-Backbone interact. energy: -0.886 local terms energy: -62.085837 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -4.391 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: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -108.677569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.677569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.677569 (E_RNA) where: Base-Base interactions energy: -44.650 where: short stacking energy: -43.161 Base-Backbone interact. energy: -0.113 local terms energy: -63.913983 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -7.434 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: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -93.311052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.311052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.311052 (E_RNA) where: Base-Base interactions energy: -26.858 where: short stacking energy: -26.858 Base-Backbone interact. energy: -0.048 local terms energy: -66.404257 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -6.288 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: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -83.635087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.635087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.635087 (E_RNA) where: Base-Base interactions energy: -32.923 where: short stacking energy: -29.572 Base-Backbone interact. energy: -0.301 local terms energy: -50.411813 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -1.366 tors. eta vs tors. theta energy: -1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -248.079411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.079411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.079411 (E_RNA) where: Base-Base interactions energy: -166.364 where: short stacking energy: -69.660 Base-Backbone interact. energy: -0.127 local terms energy: -81.588521 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -249.364426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.364426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.364426 (E_RNA) where: Base-Base interactions energy: -159.943 where: short stacking energy: -69.992 Base-Backbone interact. energy: -0.034 local terms energy: -89.387323 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -21.880 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: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -221.503302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.503302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.503302 (E_RNA) where: Base-Base interactions energy: -146.915 where: short stacking energy: -61.663 Base-Backbone interact. energy: -0.853 local terms energy: -73.735746 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -15.047 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -256.065963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.065963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.065963 (E_RNA) where: Base-Base interactions energy: -166.844 where: short stacking energy: -69.919 Base-Backbone interact. energy: -0.539 local terms energy: -88.682751 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -23.892 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: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -227.580207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.580207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.580207 (E_RNA) where: Base-Base interactions energy: -148.877 where: short stacking energy: -64.632 Base-Backbone interact. energy: -0.496 local terms energy: -78.207630 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -14.751 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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -215.672106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.672106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.672106 (E_RNA) where: Base-Base interactions energy: -141.364 where: short stacking energy: -52.564 Base-Backbone interact. energy: -0.212 local terms energy: -74.096120 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -104.851904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.851904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.851904 (E_RNA) where: Base-Base interactions energy: -32.324 where: short stacking energy: -30.119 Base-Backbone interact. energy: -0.658 local terms energy: -71.870090 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -100.249729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.249729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.249729 (E_RNA) where: Base-Base interactions energy: -44.706 where: short stacking energy: -42.096 Base-Backbone interact. energy: 1.254 local terms energy: -56.796868 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -4.825 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: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -83.664189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.664189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.664189 (E_RNA) where: Base-Base interactions energy: -30.781 where: short stacking energy: -30.781 Base-Backbone interact. energy: 0.306 local terms energy: -53.189068 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -10.635 flat angles P-C4'-P energy: -8.597 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: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -103.088679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.088679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.088679 (E_RNA) where: Base-Base interactions energy: -43.098 where: short stacking energy: -33.969 Base-Backbone interact. energy: -0.244 local terms energy: -59.746485 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -264.142789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.142789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.142789 (E_RNA) where: Base-Base interactions energy: -180.973 where: short stacking energy: -73.863 Base-Backbone interact. energy: -0.028 local terms energy: -83.142187 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -17.451 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: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -241.283901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.283901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.283901 (E_RNA) where: Base-Base interactions energy: -155.420 where: short stacking energy: -83.728 Base-Backbone interact. energy: -0.019 local terms energy: -85.844679 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -23.393 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: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -225.582134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.582134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.582134 (E_RNA) where: Base-Base interactions energy: -157.424 where: short stacking energy: -61.988 Base-Backbone interact. energy: -0.892 local terms energy: -67.265383 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -11.363 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -13.277 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: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -260.605825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.605825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.605825 (E_RNA) where: Base-Base interactions energy: -175.993 where: short stacking energy: -72.440 Base-Backbone interact. energy: 1.119 local terms energy: -85.732031 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -21.202 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: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -212.505379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.505379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.505379 (E_RNA) where: Base-Base interactions energy: -140.627 where: short stacking energy: -60.388 Base-Backbone interact. energy: -0.279 local terms energy: -71.600347 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -10.272 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: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -203.519423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.519423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.519423 (E_RNA) where: Base-Base interactions energy: -127.322 where: short stacking energy: -62.257 Base-Backbone interact. energy: -1.015 local terms energy: -75.182368 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -128.583706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.583706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.583706 (E_RNA) where: Base-Base interactions energy: -63.612 where: short stacking energy: -28.766 Base-Backbone interact. energy: -0.269 local terms energy: -64.702539 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -1.330 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: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -114.520765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.520765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.520765 (E_RNA) where: Base-Base interactions energy: -38.367 where: short stacking energy: -38.967 Base-Backbone interact. energy: -0.552 local terms energy: -75.601707 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -6.991 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: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -89.362519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.362519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.362519 (E_RNA) where: Base-Base interactions energy: -29.869 where: short stacking energy: -29.869 Base-Backbone interact. energy: -0.291 local terms energy: -59.202089 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -10.679 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -3.875 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -90.043154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.043154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.043154 (E_RNA) where: Base-Base interactions energy: -36.921 where: short stacking energy: -26.595 Base-Backbone interact. energy: 1.302 local terms energy: -54.423419 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -3.325 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: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -260.495080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.495080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.495080 (E_RNA) where: Base-Base interactions energy: -173.191 where: short stacking energy: -68.870 Base-Backbone interact. energy: -0.455 local terms energy: -86.849183 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -16.932 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: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -253.298944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.298944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.298944 (E_RNA) where: Base-Base interactions energy: -168.186 where: short stacking energy: -69.203 Base-Backbone interact. energy: -0.019 local terms energy: -85.094064 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -19.082 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -256.214851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.214851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.214851 (E_RNA) where: Base-Base interactions energy: -171.774 where: short stacking energy: -72.305 Base-Backbone interact. energy: -0.454 local terms energy: -83.986525 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -18.439 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: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -228.405632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.405632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.405632 (E_RNA) where: Base-Base interactions energy: -152.139 where: short stacking energy: -61.285 Base-Backbone interact. energy: -0.732 local terms energy: -75.534031 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -197.863372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.863372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.863372 (E_RNA) where: Base-Base interactions energy: -121.361 where: short stacking energy: -57.382 Base-Backbone interact. energy: -0.073 local terms energy: -76.429315 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -15.383 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: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -216.978600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.978600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.978600 (E_RNA) where: Base-Base interactions energy: -132.863 where: short stacking energy: -71.072 Base-Backbone interact. energy: -0.115 local terms energy: -84.000910 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -18.115 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -159.781586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.781586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.781586 (E_RNA) where: Base-Base interactions energy: -92.833 where: short stacking energy: -37.924 Base-Backbone interact. energy: -0.225 local terms energy: -66.723358 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -1.527 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: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -95.038512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.038512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.038512 (E_RNA) where: Base-Base interactions energy: -36.876 where: short stacking energy: -36.072 Base-Backbone interact. energy: -0.119 local terms energy: -58.043736 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -112.876937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.876937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.876937 (E_RNA) where: Base-Base interactions energy: -50.604 where: short stacking energy: -22.512 Base-Backbone interact. energy: 1.423 local terms energy: -63.695713 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -81.841703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.841703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.841703 (E_RNA) where: Base-Base interactions energy: -38.765 where: short stacking energy: -34.421 Base-Backbone interact. energy: -0.050 local terms energy: -43.026273 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -3.977 flat angles P-C4'-P energy: -5.877 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: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -256.109700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.109700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.109700 (E_RNA) where: Base-Base interactions energy: -168.133 where: short stacking energy: -67.841 Base-Backbone interact. energy: -0.271 local terms energy: -87.705838 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -240.893680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.893680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.893680 (E_RNA) where: Base-Base interactions energy: -154.562 where: short stacking energy: -73.199 Base-Backbone interact. energy: -0.071 local terms energy: -86.261085 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -20.893 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: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -258.554529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.554529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.554529 (E_RNA) where: Base-Base interactions energy: -169.852 where: short stacking energy: -69.579 Base-Backbone interact. energy: -0.491 local terms energy: -88.211745 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -22.229 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: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -185.962070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.962070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.962070 (E_RNA) where: Base-Base interactions energy: -111.639 where: short stacking energy: -53.471 Base-Backbone interact. energy: -0.107 local terms energy: -74.215841 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -10.981 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: 331 Temperature: 1.100000 Total energy: -210.878238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.878238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.878238 (E_RNA) where: Base-Base interactions energy: -133.456 where: short stacking energy: -64.260 Base-Backbone interact. energy: -0.024 local terms energy: -77.398137 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -213.047370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.047370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.047370 (E_RNA) where: Base-Base interactions energy: -142.592 where: short stacking energy: -51.332 Base-Backbone interact. energy: 2.992 local terms energy: -73.447920 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -9.191 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: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -155.286572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.286572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.286572 (E_RNA) where: Base-Base interactions energy: -95.439 where: short stacking energy: -51.702 Base-Backbone interact. energy: -0.112 local terms energy: -59.736380 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -10.221 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -97.753452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.753452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.753452 (E_RNA) where: Base-Base interactions energy: -36.399 where: short stacking energy: -28.847 Base-Backbone interact. energy: -0.236 local terms energy: -61.118000 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -9.328 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: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -93.264545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.264545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.264545 (E_RNA) where: Base-Base interactions energy: -30.423 where: short stacking energy: -30.124 Base-Backbone interact. energy: 0.815 local terms energy: -63.656718 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -2.936 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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -83.692093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.692093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.692093 (E_RNA) where: Base-Base interactions energy: -25.589 where: short stacking energy: -25.546 Base-Backbone interact. energy: -0.173 local terms energy: -57.929415 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -2.794 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: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -259.838241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.838241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.838241 (E_RNA) where: Base-Base interactions energy: -171.054 where: short stacking energy: -70.772 Base-Backbone interact. energy: -0.648 local terms energy: -88.136381 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -236.839676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.839676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.839676 (E_RNA) where: Base-Base interactions energy: -152.620 where: short stacking energy: -64.408 Base-Backbone interact. energy: -0.207 local terms energy: -84.013115 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -263.756055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.756055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.756055 (E_RNA) where: Base-Base interactions energy: -175.365 where: short stacking energy: -80.481 Base-Backbone interact. energy: 0.419 local terms energy: -88.810810 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -22.159 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: 332 Temperature: 1.050000 Total energy: -217.248767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.248767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.248767 (E_RNA) where: Base-Base interactions energy: -149.200 where: short stacking energy: -63.158 Base-Backbone interact. energy: -0.426 local terms energy: -67.623055 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -13.592 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: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -215.896637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.896637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.896637 (E_RNA) where: Base-Base interactions energy: -133.103 where: short stacking energy: -54.428 Base-Backbone interact. energy: -0.703 local terms energy: -82.090381 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -194.760816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.760816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.760816 (E_RNA) where: Base-Base interactions energy: -117.662 where: short stacking energy: -61.941 Base-Backbone interact. energy: -0.113 local terms energy: -76.985395 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -16.820 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: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -149.860796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.860796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.860796 (E_RNA) where: Base-Base interactions energy: -79.908 where: short stacking energy: -46.689 Base-Backbone interact. energy: 0.350 local terms energy: -70.303213 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -107.857149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.857149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.857149 (E_RNA) where: Base-Base interactions energy: -57.013 where: short stacking energy: -32.640 Base-Backbone interact. energy: -0.140 local terms energy: -50.704401 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -2.405 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: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -101.776290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.776290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.776290 (E_RNA) where: Base-Base interactions energy: -39.742 where: short stacking energy: -30.905 Base-Backbone interact. energy: -1.164 local terms energy: -60.870075 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -84.165383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.165383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.165383 (E_RNA) where: Base-Base interactions energy: -39.365 where: short stacking energy: -32.225 Base-Backbone interact. energy: 1.055 local terms energy: -45.855152 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -258.421493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.421493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.421493 (E_RNA) where: Base-Base interactions energy: -173.594 where: short stacking energy: -71.633 Base-Backbone interact. energy: 2.348 local terms energy: -87.176197 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -262.256937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.256937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.256937 (E_RNA) where: Base-Base interactions energy: -170.947 where: short stacking energy: -73.350 Base-Backbone interact. energy: 0.848 local terms energy: -92.157073 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -241.249033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.249033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.249033 (E_RNA) where: Base-Base interactions energy: -150.633 where: short stacking energy: -70.216 Base-Backbone interact. energy: -0.691 local terms energy: -89.925442 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -20.964 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: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -233.397069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.397069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.397069 (E_RNA) where: Base-Base interactions energy: -165.281 where: short stacking energy: -70.452 Base-Backbone interact. energy: 0.034 local terms energy: -68.149849 where: bonds (distance) C4'-P energy: -8.714 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -6.326 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: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -212.158854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.158854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.158854 (E_RNA) where: Base-Base interactions energy: -136.380 where: short stacking energy: -62.616 Base-Backbone interact. energy: -0.331 local terms energy: -75.448358 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -170.602813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.602813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.602813 (E_RNA) where: Base-Base interactions energy: -93.450 where: short stacking energy: -38.258 Base-Backbone interact. energy: -0.260 local terms energy: -76.892939 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -168.927851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.927851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.927851 (E_RNA) where: Base-Base interactions energy: -108.247 where: short stacking energy: -48.747 Base-Backbone interact. energy: -1.071 local terms energy: -59.609679 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -0.512 tors. eta vs tors. theta energy: -14.085 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -88.125093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.125093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.125093 (E_RNA) where: Base-Base interactions energy: -27.175 where: short stacking energy: -24.029 Base-Backbone interact. energy: -0.112 local terms energy: -60.838545 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -13.683 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: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -93.957934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.957934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.957934 (E_RNA) where: Base-Base interactions energy: -36.157 where: short stacking energy: -24.793 Base-Backbone interact. energy: -0.187 local terms energy: -57.614350 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: 3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -91.774042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.774042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.774042 (E_RNA) where: Base-Base interactions energy: -37.250 where: short stacking energy: -30.080 Base-Backbone interact. energy: 0.121 local terms energy: -54.645833 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -277.025241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.025241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.025241 (E_RNA) where: Base-Base interactions energy: -178.944 where: short stacking energy: -82.611 Base-Backbone interact. energy: 0.072 local terms energy: -98.153311 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -266.428304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.428304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.428304 (E_RNA) where: Base-Base interactions energy: -176.060 where: short stacking energy: -76.802 Base-Backbone interact. energy: 0.168 local terms energy: -90.536422 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -23.756 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -252.900313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.900313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.900313 (E_RNA) where: Base-Base interactions energy: -168.946 where: short stacking energy: -85.579 Base-Backbone interact. energy: -0.025 local terms energy: -83.929398 where: bonds (distance) C4'-P energy: -10.660 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -27.140 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: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -232.747627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.747627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.747627 (E_RNA) where: Base-Base interactions energy: -149.098 where: short stacking energy: -74.874 Base-Backbone interact. energy: -0.375 local terms energy: -83.274962 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -184.304609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.304609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.304609 (E_RNA) where: Base-Base interactions energy: -120.020 where: short stacking energy: -49.722 Base-Backbone interact. energy: -0.537 local terms energy: -63.747218 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -9.849 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: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -210.301060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.301060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.301060 (E_RNA) where: Base-Base interactions energy: -138.187 where: short stacking energy: -61.332 Base-Backbone interact. energy: -1.135 local terms energy: -70.978936 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -12.410 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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -168.391817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.391817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.391817 (E_RNA) where: Base-Base interactions energy: -103.706 where: short stacking energy: -49.897 Base-Backbone interact. energy: -0.078 local terms energy: -64.608220 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -11.195 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -90.544508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.544508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.544508 (E_RNA) where: Base-Base interactions energy: -32.929 where: short stacking energy: -31.980 Base-Backbone interact. energy: -0.841 local terms energy: -56.774230 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -94.706802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.706802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.706802 (E_RNA) where: Base-Base interactions energy: -39.634 where: short stacking energy: -30.080 Base-Backbone interact. energy: -0.885 local terms energy: -54.187384 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -11.495 flat angles P-C4'-P energy: -9.820 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: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -109.901875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.901875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.901875 (E_RNA) where: Base-Base interactions energy: -53.711 where: short stacking energy: -23.484 Base-Backbone interact. energy: -0.559 local terms energy: -55.632336 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: 5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -276.105744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.105744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.105744 (E_RNA) where: Base-Base interactions energy: -181.490 where: short stacking energy: -74.749 Base-Backbone interact. energy: 2.674 local terms energy: -97.289934 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -23.614 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -251.585551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.585551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.585551 (E_RNA) where: Base-Base interactions energy: -166.850 where: short stacking energy: -71.824 Base-Backbone interact. energy: -0.337 local terms energy: -84.398464 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -18.513 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -259.559976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.559976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.559976 (E_RNA) where: Base-Base interactions energy: -171.825 where: short stacking energy: -76.189 Base-Backbone interact. energy: -0.439 local terms energy: -87.296626 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -19.968 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: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -230.988958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.988958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.988958 (E_RNA) where: Base-Base interactions energy: -153.651 where: short stacking energy: -70.186 Base-Backbone interact. energy: 1.055 local terms energy: -78.392501 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -16.092 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: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -178.670713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.670713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.670713 (E_RNA) where: Base-Base interactions energy: -93.464 where: short stacking energy: -51.067 Base-Backbone interact. energy: -0.101 local terms energy: -85.105818 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -16.670 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: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -178.147853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.147853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.147853 (E_RNA) where: Base-Base interactions energy: -99.533 where: short stacking energy: -55.908 Base-Backbone interact. energy: -1.138 local terms energy: -77.477161 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -8.212 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: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -167.933828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.933828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.933828 (E_RNA) where: Base-Base interactions energy: -98.242 where: short stacking energy: -37.756 Base-Backbone interact. energy: -0.097 local terms energy: -69.594444 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -6.883 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: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -93.381330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381330 (E_RNA) where: Base-Base interactions energy: -31.067 where: short stacking energy: -25.348 Base-Backbone interact. energy: -0.186 local terms energy: -62.128156 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -3.956 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: 335 Temperature: 1.300000 Total energy: -97.643288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.643288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.643288 (E_RNA) where: Base-Base interactions energy: -33.267 where: short stacking energy: -26.421 Base-Backbone interact. energy: -0.575 local terms energy: -63.800805 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -86.634557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.634557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.634557 (E_RNA) where: Base-Base interactions energy: -23.496 where: short stacking energy: -18.921 Base-Backbone interact. energy: -0.365 local terms energy: -62.773192 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -5.962 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: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -258.699972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.699972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.699972 (E_RNA) where: Base-Base interactions energy: -177.029 where: short stacking energy: -72.878 Base-Backbone interact. energy: -0.176 local terms energy: -81.494854 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -19.945 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -272.134483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.134483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.134483 (E_RNA) where: Base-Base interactions energy: -183.105 where: short stacking energy: -76.033 Base-Backbone interact. energy: 0.199 local terms energy: -89.228425 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -22.083 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: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -239.853621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.853621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.853621 (E_RNA) where: Base-Base interactions energy: -154.261 where: short stacking energy: -70.249 Base-Backbone interact. energy: -0.416 local terms energy: -85.176959 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -221.123231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.123231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.123231 (E_RNA) where: Base-Base interactions energy: -143.075 where: short stacking energy: -58.915 Base-Backbone interact. energy: -0.115 local terms energy: -77.933201 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -177.318492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.318492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.318492 (E_RNA) where: Base-Base interactions energy: -106.941 where: short stacking energy: -44.535 Base-Backbone interact. energy: -0.651 local terms energy: -69.726459 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -184.279535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.279535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.279535 (E_RNA) where: Base-Base interactions energy: -114.390 where: short stacking energy: -66.442 Base-Backbone interact. energy: 2.207 local terms energy: -72.096786 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -14.902 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: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -165.670386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.670386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.670386 (E_RNA) where: Base-Base interactions energy: -92.922 where: short stacking energy: -37.709 Base-Backbone interact. energy: 0.281 local terms energy: -73.028812 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -12.516 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: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -110.763212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.763212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.763212 (E_RNA) where: Base-Base interactions energy: -49.057 where: short stacking energy: -33.966 Base-Backbone interact. energy: 0.615 local terms energy: -62.320715 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: -6.177 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: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -90.714809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.714809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.714809 (E_RNA) where: Base-Base interactions energy: -34.911 where: short stacking energy: -22.302 Base-Backbone interact. energy: 0.013 local terms energy: -55.816959 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: 2.004 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: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -81.702709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.702709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.702709 (E_RNA) where: Base-Base interactions energy: -21.214 where: short stacking energy: -19.446 Base-Backbone interact. energy: 0.108 local terms energy: -60.596771 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -8.503 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -269.541186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.541186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.541186 (E_RNA) where: Base-Base interactions energy: -179.711 where: short stacking energy: -79.882 Base-Backbone interact. energy: -0.165 local terms energy: -89.665414 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -15.798 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: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -270.188669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.188669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.188669 (E_RNA) where: Base-Base interactions energy: -179.125 where: short stacking energy: -75.934 Base-Backbone interact. energy: -0.274 local terms energy: -90.789423 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -234.458300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.458300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.458300 (E_RNA) where: Base-Base interactions energy: -151.899 where: short stacking energy: -71.119 Base-Backbone interact. energy: -0.182 local terms energy: -82.376809 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -18.224 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: 337 Temperature: 1.050000 Total energy: -217.946289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.946289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.946289 (E_RNA) where: Base-Base interactions energy: -135.707 where: short stacking energy: -62.017 Base-Backbone interact. energy: -0.730 local terms energy: -81.508927 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -16.445 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: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -200.555889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.555889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.555889 (E_RNA) where: Base-Base interactions energy: -117.172 where: short stacking energy: -63.695 Base-Backbone interact. energy: -0.010 local terms energy: -83.374173 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -20.340 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: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -180.758303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.758303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.758303 (E_RNA) where: Base-Base interactions energy: -109.245 where: short stacking energy: -55.292 Base-Backbone interact. energy: -1.520 local terms energy: -69.992452 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -12.034 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: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -122.087754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.087754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.087754 (E_RNA) where: Base-Base interactions energy: -60.111 where: short stacking energy: -30.942 Base-Backbone interact. energy: -0.976 local terms energy: -61.000096 where: bonds (distance) C4'-P energy: -6.122 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -8.083 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: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -101.497788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.497788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.497788 (E_RNA) where: Base-Base interactions energy: -42.985 where: short stacking energy: -26.552 Base-Backbone interact. energy: -0.126 local terms energy: -58.386557 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: 3.446 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: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -107.905941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.905941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.905941 (E_RNA) where: Base-Base interactions energy: -46.038 where: short stacking energy: -41.415 Base-Backbone interact. energy: -0.127 local terms energy: -61.741046 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -7.884 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: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -89.900020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.900020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.900020 (E_RNA) where: Base-Base interactions energy: -26.956 where: short stacking energy: -22.597 Base-Backbone interact. energy: 0.727 local terms energy: -63.670866 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -2.755 tors. eta vs tors. theta energy: -5.824 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: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -263.182130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.182130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.182130 (E_RNA) where: Base-Base interactions energy: -177.237 where: short stacking energy: -83.198 Base-Backbone interact. energy: 0.047 local terms energy: -85.992786 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -20.806 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: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -250.801324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.801324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.801324 (E_RNA) where: Base-Base interactions energy: -163.234 where: short stacking energy: -77.266 Base-Backbone interact. energy: -0.142 local terms energy: -87.425739 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -20.430 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -214.156026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.156026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.156026 (E_RNA) where: Base-Base interactions energy: -127.820 where: short stacking energy: -65.388 Base-Backbone interact. energy: -0.240 local terms energy: -86.095932 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -224.646010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.646010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.646010 (E_RNA) where: Base-Base interactions energy: -150.975 where: short stacking energy: -65.104 Base-Backbone interact. energy: -0.263 local terms energy: -73.407761 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -9.474 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -189.865617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.865617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.865617 (E_RNA) where: Base-Base interactions energy: -125.056 where: short stacking energy: -53.455 Base-Backbone interact. energy: -0.245 local terms energy: -64.564591 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -11.228 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: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -153.987451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.987451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.987451 (E_RNA) where: Base-Base interactions energy: -84.694 where: short stacking energy: -57.402 Base-Backbone interact. energy: -0.122 local terms energy: -69.171999 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: -14.690 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: 338 Temperature: 1.200000 Total energy: -114.282566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.282566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.282566 (E_RNA) where: Base-Base interactions energy: -49.931 where: short stacking energy: -46.617 Base-Backbone interact. energy: -0.051 local terms energy: -64.300478 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -10.944 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: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -124.064104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.064104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.064104 (E_RNA) where: Base-Base interactions energy: -62.918 where: short stacking energy: -33.906 Base-Backbone interact. energy: 0.133 local terms energy: -61.279281 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -0.235 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -92.817695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.817695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.817695 (E_RNA) where: Base-Base interactions energy: -36.532 where: short stacking energy: -32.220 Base-Backbone interact. energy: 0.100 local terms energy: -56.386366 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -4.678 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: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -102.446857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.446857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.446857 (E_RNA) where: Base-Base interactions energy: -41.881 where: short stacking energy: -28.855 Base-Backbone interact. energy: -0.089 local terms energy: -60.476240 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -1.406 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: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -270.510411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.510411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.510411 (E_RNA) where: Base-Base interactions energy: -173.244 where: short stacking energy: -78.078 Base-Backbone interact. energy: 1.219 local terms energy: -98.485321 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -256.486887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.486887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.486887 (E_RNA) where: Base-Base interactions energy: -171.240 where: short stacking energy: -70.171 Base-Backbone interact. energy: -0.109 local terms energy: -85.137575 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -19.298 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: 339 Temperature: 1.000000 Total energy: -213.341146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.341146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.341146 (E_RNA) where: Base-Base interactions energy: -130.760 where: short stacking energy: -68.941 Base-Backbone interact. energy: -0.423 local terms energy: -82.157744 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -227.513686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.513686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.513686 (E_RNA) where: Base-Base interactions energy: -145.089 where: short stacking energy: -62.011 Base-Backbone interact. energy: -0.313 local terms energy: -82.111936 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -15.428 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: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -191.167461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.167461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.167461 (E_RNA) where: Base-Base interactions energy: -117.635 where: short stacking energy: -60.044 Base-Backbone interact. energy: -0.628 local terms energy: -72.903972 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -155.072695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.072695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.072695 (E_RNA) where: Base-Base interactions energy: -82.782 where: short stacking energy: -52.196 Base-Backbone interact. energy: -0.935 local terms energy: -71.355683 where: bonds (distance) C4'-P energy: -11.290 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -14.485 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: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -113.570033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.570033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.570033 (E_RNA) where: Base-Base interactions energy: -46.118 where: short stacking energy: -38.928 Base-Backbone interact. energy: -0.194 local terms energy: -67.257136 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -97.177575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.177575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.177575 (E_RNA) where: Base-Base interactions energy: -31.339 where: short stacking energy: -30.065 Base-Backbone interact. energy: -0.429 local terms energy: -65.409416 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -4.485 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: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -106.954627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.954627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.954627 (E_RNA) where: Base-Base interactions energy: -51.783 where: short stacking energy: -35.746 Base-Backbone interact. energy: -0.086 local terms energy: -55.085277 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -8.817 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: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -88.892469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.892469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.892469 (E_RNA) where: Base-Base interactions energy: -35.241 where: short stacking energy: -33.014 Base-Backbone interact. energy: -0.296 local terms energy: -53.355550 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: 3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -252.733194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.733194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.733194 (E_RNA) where: Base-Base interactions energy: -166.495 where: short stacking energy: -74.492 Base-Backbone interact. energy: -1.394 local terms energy: -84.843724 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -20.784 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: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -259.558075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.558075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.558075 (E_RNA) where: Base-Base interactions energy: -170.779 where: short stacking energy: -76.817 Base-Backbone interact. energy: -0.735 local terms energy: -88.043314 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -18.670 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: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -247.051126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.051126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.051126 (E_RNA) where: Base-Base interactions energy: -159.121 where: short stacking energy: -72.441 Base-Backbone interact. energy: -0.021 local terms energy: -87.908486 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -226.596691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.596691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.596691 (E_RNA) where: Base-Base interactions energy: -139.971 where: short stacking energy: -65.699 Base-Backbone interact. energy: -1.060 local terms energy: -85.565616 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -192.619075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.619075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.619075 (E_RNA) where: Base-Base interactions energy: -120.571 where: short stacking energy: -71.519 Base-Backbone interact. energy: -0.044 local terms energy: -72.004341 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -120.725786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.725786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.725786 (E_RNA) where: Base-Base interactions energy: -53.680 where: short stacking energy: -40.511 Base-Backbone interact. energy: -0.259 local terms energy: -66.786992 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -5.203 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -106.534707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.534707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.534707 (E_RNA) where: Base-Base interactions energy: -54.362 where: short stacking energy: -42.213 Base-Backbone interact. energy: -0.084 local terms energy: -52.088942 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -3.505 tors. eta vs tors. theta energy: -7.235 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: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -103.563778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.563778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.563778 (E_RNA) where: Base-Base interactions energy: -39.691 where: short stacking energy: -37.547 Base-Backbone interact. energy: 0.138 local terms energy: -64.011236 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -101.391646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.391646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.391646 (E_RNA) where: Base-Base interactions energy: -47.078 where: short stacking energy: -38.609 Base-Backbone interact. energy: -0.176 local terms energy: -54.138528 where: bonds (distance) C4'-P energy: -9.616 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -9.040 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -93.635253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.635253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.635253 (E_RNA) where: Base-Base interactions energy: -32.331 where: short stacking energy: -26.209 Base-Backbone interact. energy: -0.307 local terms energy: -60.997186 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: 1.321 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: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -258.307338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.307338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.307338 (E_RNA) where: Base-Base interactions energy: -168.715 where: short stacking energy: -84.271 Base-Backbone interact. energy: -0.040 local terms energy: -89.551736 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -263.142961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.142961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.142961 (E_RNA) where: Base-Base interactions energy: -168.948 where: short stacking energy: -83.758 Base-Backbone interact. energy: -0.631 local terms energy: -93.564002 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -21.995 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: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -239.528231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.528231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.528231 (E_RNA) where: Base-Base interactions energy: -153.514 where: short stacking energy: -71.683 Base-Backbone interact. energy: -0.104 local terms energy: -85.910055 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -21.186 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: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -220.066101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.066101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.066101 (E_RNA) where: Base-Base interactions energy: -141.643 where: short stacking energy: -63.443 Base-Backbone interact. energy: -0.031 local terms energy: -78.392250 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -215.615983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.615983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.615983 (E_RNA) where: Base-Base interactions energy: -139.160 where: short stacking energy: -58.676 Base-Backbone interact. energy: -0.102 local terms energy: -76.353925 where: bonds (distance) C4'-P energy: -9.721 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -12.709 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -100.887221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.887221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.887221 (E_RNA) where: Base-Base interactions energy: -39.535 where: short stacking energy: -27.902 Base-Backbone interact. energy: -0.808 local terms energy: -60.544706 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: 0.203 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: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -128.699837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.699837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.699837 (E_RNA) where: Base-Base interactions energy: -57.827 where: short stacking energy: -30.334 Base-Backbone interact. energy: -0.621 local terms energy: -70.251245 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -3.172 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: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -98.153306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.153306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.153306 (E_RNA) where: Base-Base interactions energy: -35.814 where: short stacking energy: -24.019 Base-Backbone interact. energy: -0.948 local terms energy: -61.391589 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -9.739 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: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -93.977518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.977518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.977518 (E_RNA) where: Base-Base interactions energy: -37.550 where: short stacking energy: -19.804 Base-Backbone interact. energy: -0.210 local terms energy: -56.217409 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -2.990 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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -89.487962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.487962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.487962 (E_RNA) where: Base-Base interactions energy: -41.749 where: short stacking energy: -31.646 Base-Backbone interact. energy: -1.072 local terms energy: -46.667300 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -6.532 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -8.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -267.834175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.834175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.834175 (E_RNA) where: Base-Base interactions energy: -172.473 where: short stacking energy: -82.889 Base-Backbone interact. energy: -1.035 local terms energy: -94.326419 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -26.024 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -260.872582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.872582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.872582 (E_RNA) where: Base-Base interactions energy: -168.259 where: short stacking energy: -80.743 Base-Backbone interact. energy: -0.485 local terms energy: -92.128152 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -24.897 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -245.697275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.697275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.697275 (E_RNA) where: Base-Base interactions energy: -159.736 where: short stacking energy: -68.473 Base-Backbone interact. energy: -0.053 local terms energy: -85.907420 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -19.026 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -231.851861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.851861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.851861 (E_RNA) where: Base-Base interactions energy: -141.544 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.096 local terms energy: -90.211721 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -10.784 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: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -218.017649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.017649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.017649 (E_RNA) where: Base-Base interactions energy: -145.216 where: short stacking energy: -69.740 Base-Backbone interact. energy: -0.007 local terms energy: -72.793927 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -15.176 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: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -103.004488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.004488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.004488 (E_RNA) where: Base-Base interactions energy: -38.616 where: short stacking energy: -33.658 Base-Backbone interact. energy: -0.471 local terms energy: -63.917189 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -14.704 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: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -110.062925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.062925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.062925 (E_RNA) where: Base-Base interactions energy: -46.585 where: short stacking energy: -35.908 Base-Backbone interact. energy: -0.121 local terms energy: -63.357659 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -7.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -89.311259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.311259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.311259 (E_RNA) where: Base-Base interactions energy: -32.087 where: short stacking energy: -31.022 Base-Backbone interact. energy: -1.011 local terms energy: -56.212975 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -88.280694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.280694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.280694 (E_RNA) where: Base-Base interactions energy: -30.550 where: short stacking energy: -25.063 Base-Backbone interact. energy: -0.424 local terms energy: -57.306590 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -0.738 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: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -89.970438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.970438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.970438 (E_RNA) where: Base-Base interactions energy: -28.935 where: short stacking energy: -26.959 Base-Backbone interact. energy: -0.208 local terms energy: -60.827488 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -261.685030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.685030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.685030 (E_RNA) where: Base-Base interactions energy: -167.414 where: short stacking energy: -81.405 Base-Backbone interact. energy: -0.649 local terms energy: -93.622058 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -241.655499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.655499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.655499 (E_RNA) where: Base-Base interactions energy: -154.837 where: short stacking energy: -74.161 Base-Backbone interact. energy: -0.106 local terms energy: -86.713143 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -20.256 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: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -250.750898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.750898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.750898 (E_RNA) where: Base-Base interactions energy: -164.569 where: short stacking energy: -77.998 Base-Backbone interact. energy: -0.235 local terms energy: -85.946480 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -23.914 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: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -227.363258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.363258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.363258 (E_RNA) where: Base-Base interactions energy: -143.101 where: short stacking energy: -68.890 Base-Backbone interact. energy: -0.105 local terms energy: -84.157205 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -231.582801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.582801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.582801 (E_RNA) where: Base-Base interactions energy: -147.583 where: short stacking energy: -64.385 Base-Backbone interact. energy: -0.554 local terms energy: -83.446176 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -15.223 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: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -107.102151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.102151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.102151 (E_RNA) where: Base-Base interactions energy: -42.283 where: short stacking energy: -42.283 Base-Backbone interact. energy: 1.426 local terms energy: -66.245796 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -110.083989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.083989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.083989 (E_RNA) where: Base-Base interactions energy: -40.195 where: short stacking energy: -34.969 Base-Backbone interact. energy: -0.164 local terms energy: -69.725706 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -6.736 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: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -111.550135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.550135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.550135 (E_RNA) where: Base-Base interactions energy: -49.386 where: short stacking energy: -47.752 Base-Backbone interact. energy: -0.146 local terms energy: -62.018618 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -10.669 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: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -97.823466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.823466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.823466 (E_RNA) where: Base-Base interactions energy: -33.149 where: short stacking energy: -26.987 Base-Backbone interact. energy: -0.325 local terms energy: -64.349748 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -83.967283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.967283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.967283 (E_RNA) where: Base-Base interactions energy: -32.196 where: short stacking energy: -25.123 Base-Backbone interact. energy: -0.886 local terms energy: -50.884884 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -5.099 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: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -253.277059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.277059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.277059 (E_RNA) where: Base-Base interactions energy: -171.570 where: short stacking energy: -87.268 Base-Backbone interact. energy: -0.212 local terms energy: -81.494913 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -20.572 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: 344 Temperature: 0.950000 Total energy: -261.961997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.961997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.961997 (E_RNA) where: Base-Base interactions energy: -168.391 where: short stacking energy: -80.281 Base-Backbone interact. energy: -0.841 local terms energy: -92.729353 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -24.328 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -241.116890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.116890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.116890 (E_RNA) where: Base-Base interactions energy: -161.899 where: short stacking energy: -58.643 Base-Backbone interact. energy: 0.738 local terms energy: -79.956398 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -12.528 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: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -232.364474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.364474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.364474 (E_RNA) where: Base-Base interactions energy: -144.845 where: short stacking energy: -69.834 Base-Backbone interact. energy: -0.019 local terms energy: -87.500285 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -236.463152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.463152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.463152 (E_RNA) where: Base-Base interactions energy: -155.657 where: short stacking energy: -63.127 Base-Backbone interact. energy: -0.089 local terms energy: -80.717270 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -15.336 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: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -112.969952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.969952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.969952 (E_RNA) where: Base-Base interactions energy: -44.716 where: short stacking energy: -29.815 Base-Backbone interact. energy: 2.734 local terms energy: -70.988753 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -93.203264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.203264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.203264 (E_RNA) where: Base-Base interactions energy: -28.449 where: short stacking energy: -28.449 Base-Backbone interact. energy: -1.435 local terms energy: -63.319225 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -3.365 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: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -106.054730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.054730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.054730 (E_RNA) where: Base-Base interactions energy: -39.122 where: short stacking energy: -34.029 Base-Backbone interact. energy: -0.222 local terms energy: -66.711345 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -4.011 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -87.340997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.340997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.340997 (E_RNA) where: Base-Base interactions energy: -31.986 where: short stacking energy: -31.986 Base-Backbone interact. energy: -0.102 local terms energy: -55.252133 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -9.151 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -4.449 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: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -93.623177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.623177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.623177 (E_RNA) where: Base-Base interactions energy: -43.859 where: short stacking energy: -35.989 Base-Backbone interact. energy: -0.445 local terms energy: -49.319709 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -2.662 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -3.898 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: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -258.141432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.141432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.141432 (E_RNA) where: Base-Base interactions energy: -170.351 where: short stacking energy: -72.084 Base-Backbone interact. energy: -0.388 local terms energy: -87.402316 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -250.966413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.966413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.966413 (E_RNA) where: Base-Base interactions energy: -169.336 where: short stacking energy: -70.812 Base-Backbone interact. energy: -0.116 local terms energy: -81.514510 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -248.141577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.141577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.141577 (E_RNA) where: Base-Base interactions energy: -163.787 where: short stacking energy: -62.659 Base-Backbone interact. energy: -0.195 local terms energy: -84.159378 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -10.692 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: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -232.796437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.796437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.796437 (E_RNA) where: Base-Base interactions energy: -162.829 where: short stacking energy: -62.610 Base-Backbone interact. energy: -0.002 local terms energy: -69.964953 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -222.128995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.128995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.128995 (E_RNA) where: Base-Base interactions energy: -127.789 where: short stacking energy: -65.483 Base-Backbone interact. energy: -0.712 local terms energy: -93.627689 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -22.622 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: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -97.283682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.283682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.283682 (E_RNA) where: Base-Base interactions energy: -32.765 where: short stacking energy: -29.812 Base-Backbone interact. energy: -0.371 local terms energy: -64.148212 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -4.354 tors. eta vs tors. theta energy: -5.638 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -105.321713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.321713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.321713 (E_RNA) where: Base-Base interactions energy: -40.154 where: short stacking energy: -32.162 Base-Backbone interact. energy: -0.295 local terms energy: -64.872278 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -1.714 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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -123.178317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.178317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.178317 (E_RNA) where: Base-Base interactions energy: -59.793 where: short stacking energy: -27.312 Base-Backbone interact. energy: -0.141 local terms energy: -63.243862 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -0.194 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: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -93.643641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.643641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.643641 (E_RNA) where: Base-Base interactions energy: -44.611 where: short stacking energy: -35.610 Base-Backbone interact. energy: 0.772 local terms energy: -49.804776 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -9.674 flat angles P-C4'-P energy: -3.999 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: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -90.761850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.761850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.761850 (E_RNA) where: Base-Base interactions energy: -37.822 where: short stacking energy: -30.372 Base-Backbone interact. energy: 0.440 local terms energy: -53.379633 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -257.547506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.547506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.547506 (E_RNA) where: Base-Base interactions energy: -164.307 where: short stacking energy: -76.857 Base-Backbone interact. energy: -0.028 local terms energy: -93.212255 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -21.814 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: 346 Temperature: 0.950000 Total energy: -254.582969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.582969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.582969 (E_RNA) where: Base-Base interactions energy: -168.759 where: short stacking energy: -65.315 Base-Backbone interact. energy: -0.511 local terms energy: -85.312462 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -261.426736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.426736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.426736 (E_RNA) where: Base-Base interactions energy: -163.942 where: short stacking energy: -79.176 Base-Backbone interact. energy: 0.787 local terms energy: -98.271942 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -24.110 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: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -213.434341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.434341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.434341 (E_RNA) where: Base-Base interactions energy: -132.416 where: short stacking energy: -66.240 Base-Backbone interact. energy: -0.162 local terms energy: -80.855739 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -224.118445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.118445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.118445 (E_RNA) where: Base-Base interactions energy: -149.660 where: short stacking energy: -54.462 Base-Backbone interact. energy: -0.082 local terms energy: -74.376970 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -12.171 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: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -120.182902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.182902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.182902 (E_RNA) where: Base-Base interactions energy: -39.742 where: short stacking energy: -34.768 Base-Backbone interact. energy: -0.135 local terms energy: -80.306248 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -120.859081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.859081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.859081 (E_RNA) where: Base-Base interactions energy: -59.547 where: short stacking energy: -35.171 Base-Backbone interact. energy: -0.235 local terms energy: -61.077679 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -2.705 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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -102.704745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.704745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.704745 (E_RNA) where: Base-Base interactions energy: -39.414 where: short stacking energy: -35.838 Base-Backbone interact. energy: 0.388 local terms energy: -63.678343 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -91.775898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.775898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.775898 (E_RNA) where: Base-Base interactions energy: -36.482 where: short stacking energy: -35.439 Base-Backbone interact. energy: -0.683 local terms energy: -54.611388 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -0.971 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: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -81.529764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.529764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.529764 (E_RNA) where: Base-Base interactions energy: -16.204 where: short stacking energy: -16.204 Base-Backbone interact. energy: -0.248 local terms energy: -65.078252 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -266.445025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.445025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.445025 (E_RNA) where: Base-Base interactions energy: -183.008 where: short stacking energy: -77.364 Base-Backbone interact. energy: -0.466 local terms energy: -82.970273 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -14.313 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: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -264.040164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.040164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.040164 (E_RNA) where: Base-Base interactions energy: -180.210 where: short stacking energy: -69.092 Base-Backbone interact. energy: -0.575 local terms energy: -83.254889 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -246.771703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.771703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.771703 (E_RNA) where: Base-Base interactions energy: -169.758 where: short stacking energy: -69.283 Base-Backbone interact. energy: 0.008 local terms energy: -77.021573 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -232.417461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.417461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.417461 (E_RNA) where: Base-Base interactions energy: -151.724 where: short stacking energy: -64.971 Base-Backbone interact. energy: 0.297 local terms energy: -80.990028 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -17.592 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: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -194.726785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.726785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.726785 (E_RNA) where: Base-Base interactions energy: -121.978 where: short stacking energy: -54.715 Base-Backbone interact. energy: -0.306 local terms energy: -72.443259 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -15.160 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: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -107.123395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.123395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.123395 (E_RNA) where: Base-Base interactions energy: -42.619 where: short stacking energy: -36.599 Base-Backbone interact. energy: 0.075 local terms energy: -64.579351 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -105.748250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.748250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.748250 (E_RNA) where: Base-Base interactions energy: -41.567 where: short stacking energy: -37.001 Base-Backbone interact. energy: -0.156 local terms energy: -64.024913 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -9.185 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: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -101.874221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.874221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.874221 (E_RNA) where: Base-Base interactions energy: -36.729 where: short stacking energy: -32.495 Base-Backbone interact. energy: -0.126 local terms energy: -65.018937 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -6.690 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: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -88.473029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.473029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.473029 (E_RNA) where: Base-Base interactions energy: -20.962 where: short stacking energy: -18.087 Base-Backbone interact. energy: -0.185 local terms energy: -67.325224 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -6.565 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: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -90.560443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.560443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.560443 (E_RNA) where: Base-Base interactions energy: -35.437 where: short stacking energy: -32.888 Base-Backbone interact. energy: -0.897 local terms energy: -54.226444 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -276.526091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.526091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.526091 (E_RNA) where: Base-Base interactions energy: -181.959 where: short stacking energy: -82.297 Base-Backbone interact. energy: -0.411 local terms energy: -94.156026 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -9.374 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: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -245.942701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.942701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.942701 (E_RNA) where: Base-Base interactions energy: -158.032 where: short stacking energy: -73.760 Base-Backbone interact. energy: -0.040 local terms energy: -87.871087 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -247.615157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.615157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.615157 (E_RNA) where: Base-Base interactions energy: -169.221 where: short stacking energy: -79.596 Base-Backbone interact. energy: -0.146 local terms energy: -78.248633 where: bonds (distance) C4'-P energy: -9.874 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -25.025 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: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -218.014146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.014146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.014146 (E_RNA) where: Base-Base interactions energy: -147.352 where: short stacking energy: -56.122 Base-Backbone interact. energy: -0.338 local terms energy: -70.324979 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -10.447 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -123.425229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.425229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.425229 (E_RNA) where: Base-Base interactions energy: -49.433 where: short stacking energy: -39.863 Base-Backbone interact. energy: -0.369 local terms energy: -73.623222 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -12.519 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -176.931565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.931565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.931565 (E_RNA) where: Base-Base interactions energy: -109.602 where: short stacking energy: -59.893 Base-Backbone interact. energy: -0.162 local terms energy: -67.167569 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -103.474797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.474797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.474797 (E_RNA) where: Base-Base interactions energy: -30.256 where: short stacking energy: -28.508 Base-Backbone interact. energy: -0.342 local terms energy: -72.875902 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -94.260806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.260806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.260806 (E_RNA) where: Base-Base interactions energy: -29.526 where: short stacking energy: -26.178 Base-Backbone interact. energy: -0.217 local terms energy: -64.517848 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -0.937 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: 348 Temperature: 1.300000 Total energy: -87.616274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.616274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.616274 (E_RNA) where: Base-Base interactions energy: -32.895 where: short stacking energy: -30.945 Base-Backbone interact. energy: -0.680 local terms energy: -54.040965 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -8.188 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: 1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -83.207395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.207395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.207395 (E_RNA) where: Base-Base interactions energy: -35.142 where: short stacking energy: -27.128 Base-Backbone interact. energy: -0.288 local terms energy: -47.778015 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: 1.880 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: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -275.538107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.538107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.538107 (E_RNA) where: Base-Base interactions energy: -184.290 where: short stacking energy: -75.460 Base-Backbone interact. energy: 0.214 local terms energy: -91.461574 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -23.077 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: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -247.994510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.994510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.994510 (E_RNA) where: Base-Base interactions energy: -162.962 where: short stacking energy: -77.945 Base-Backbone interact. energy: -0.098 local terms energy: -84.934370 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -24.815 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: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -247.078805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.078805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.078805 (E_RNA) where: Base-Base interactions energy: -160.718 where: short stacking energy: -74.700 Base-Backbone interact. energy: -0.020 local terms energy: -86.340711 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -23.018 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -232.898181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.898181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.898181 (E_RNA) where: Base-Base interactions energy: -151.125 where: short stacking energy: -65.140 Base-Backbone interact. energy: -0.185 local terms energy: -81.588932 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -15.541 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: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -114.160280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.160280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.160280 (E_RNA) where: Base-Base interactions energy: -43.981 where: short stacking energy: -39.010 Base-Backbone interact. energy: 0.001 local terms energy: -70.180645 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -184.890870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.890870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.890870 (E_RNA) where: Base-Base interactions energy: -105.201 where: short stacking energy: -58.053 Base-Backbone interact. energy: 3.690 local terms energy: -83.380773 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -13.886 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: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -114.080709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.080709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.080709 (E_RNA) where: Base-Base interactions energy: -45.482 where: short stacking energy: -42.617 Base-Backbone interact. energy: -0.072 local terms energy: -68.526506 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -10.044 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -106.458102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.458102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.458102 (E_RNA) where: Base-Base interactions energy: -49.454 where: short stacking energy: -34.635 Base-Backbone interact. energy: -0.081 local terms energy: -56.923685 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -1.331 tors. eta vs tors. theta energy: -12.305 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: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -93.080181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.080181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.080181 (E_RNA) where: Base-Base interactions energy: -29.802 where: short stacking energy: -29.140 Base-Backbone interact. energy: -0.488 local terms energy: -62.790922 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -3.857 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -81.527014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.527014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.527014 (E_RNA) where: Base-Base interactions energy: -27.530 where: short stacking energy: -25.190 Base-Backbone interact. energy: -0.014 local terms energy: -53.982301 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -9.241 flat angles P-C4'-P energy: -10.711 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: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -262.572423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.572423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.572423 (E_RNA) where: Base-Base interactions energy: -177.481 where: short stacking energy: -70.585 Base-Backbone interact. energy: -0.599 local terms energy: -84.492364 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -16.812 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: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -259.405312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.405312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.405312 (E_RNA) where: Base-Base interactions energy: -170.950 where: short stacking energy: -76.474 Base-Backbone interact. energy: 1.026 local terms energy: -89.480761 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -19.737 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: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -234.214747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.214747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.214747 (E_RNA) where: Base-Base interactions energy: -153.746 where: short stacking energy: -74.217 Base-Backbone interact. energy: -0.164 local terms energy: -80.304647 where: bonds (distance) C4'-P energy: -7.392 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -19.121 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: 350 Temperature: 1.050000 Total energy: -218.268458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.268458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.268458 (E_RNA) where: Base-Base interactions energy: -135.224 where: short stacking energy: -63.709 Base-Backbone interact. energy: -0.191 local terms energy: -82.853113 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -200.344998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.344998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.344998 (E_RNA) where: Base-Base interactions energy: -118.726 where: short stacking energy: -68.155 Base-Backbone interact. energy: -0.575 local terms energy: -81.043972 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -19.141 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: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -116.509373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.509373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.509373 (E_RNA) where: Base-Base interactions energy: -48.568 where: short stacking energy: -25.580 Base-Backbone interact. energy: 0.167 local terms energy: -68.108207 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -7.636 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -107.625507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.625507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.625507 (E_RNA) where: Base-Base interactions energy: -42.383 where: short stacking energy: -41.982 Base-Backbone interact. energy: 0.376 local terms energy: -65.618816 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -10.766 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: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -92.294189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.294189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.294189 (E_RNA) where: Base-Base interactions energy: -37.156 where: short stacking energy: -37.156 Base-Backbone interact. energy: 0.475 local terms energy: -55.613884 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -4.826 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: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -103.140083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.140083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.140083 (E_RNA) where: Base-Base interactions energy: -36.811 where: short stacking energy: -36.811 Base-Backbone interact. energy: -0.098 local terms energy: -66.231276 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -8.755 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: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -90.007056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.007056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.007056 (E_RNA) where: Base-Base interactions energy: -31.366 where: short stacking energy: -31.366 Base-Backbone interact. energy: -0.199 local terms energy: -58.442471 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -264.406726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.406726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.406726 (E_RNA) where: Base-Base interactions energy: -169.561 where: short stacking energy: -77.551 Base-Backbone interact. energy: -1.398 local terms energy: -93.447044 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -13.359 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: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -253.147869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.147869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.147869 (E_RNA) where: Base-Base interactions energy: -165.379 where: short stacking energy: -72.423 Base-Backbone interact. energy: 0.967 local terms energy: -88.736160 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -18.147 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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -223.916635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.916635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.916635 (E_RNA) where: Base-Base interactions energy: -144.447 where: short stacking energy: -62.600 Base-Backbone interact. energy: -0.310 local terms energy: -79.159444 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -218.358036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.358036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.358036 (E_RNA) where: Base-Base interactions energy: -130.553 where: short stacking energy: -62.589 Base-Backbone interact. energy: -0.127 local terms energy: -87.678318 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -16.099 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: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -191.978916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.978916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.978916 (E_RNA) where: Base-Base interactions energy: -115.429 where: short stacking energy: -48.526 Base-Backbone interact. energy: -0.094 local terms energy: -76.455158 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -13.740 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: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -115.469840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.469840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.469840 (E_RNA) where: Base-Base interactions energy: -45.897 where: short stacking energy: -45.897 Base-Backbone interact. energy: -0.003 local terms energy: -69.569799 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -9.770 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -107.558349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.558349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.558349 (E_RNA) where: Base-Base interactions energy: -43.333 where: short stacking energy: -25.998 Base-Backbone interact. energy: -0.112 local terms energy: -64.114112 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -9.855 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -5.810 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: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -98.207178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.207178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.207178 (E_RNA) where: Base-Base interactions energy: -40.880 where: short stacking energy: -17.640 Base-Backbone interact. energy: -1.802 local terms energy: -55.525807 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -11.180 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: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -89.375666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.375666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.375666 (E_RNA) where: Base-Base interactions energy: -37.384 where: short stacking energy: -18.402 Base-Backbone interact. energy: -0.826 local terms energy: -51.164869 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -84.044576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.044576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.044576 (E_RNA) where: Base-Base interactions energy: -27.736 where: short stacking energy: -25.993 Base-Backbone interact. energy: -0.276 local terms energy: -56.033103 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -1.487 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: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -258.882981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.882981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.882981 (E_RNA) where: Base-Base interactions energy: -174.833 where: short stacking energy: -70.836 Base-Backbone interact. energy: -0.732 local terms energy: -83.317921 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -20.309 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: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -267.068670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.068670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.068670 (E_RNA) where: Base-Base interactions energy: -172.903 where: short stacking energy: -79.470 Base-Backbone interact. energy: -1.127 local terms energy: -93.038327 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -242.342831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.342831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.342831 (E_RNA) where: Base-Base interactions energy: -145.674 where: short stacking energy: -74.185 Base-Backbone interact. energy: -0.014 local terms energy: -96.654418 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -224.691998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.691998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.691998 (E_RNA) where: Base-Base interactions energy: -140.330 where: short stacking energy: -70.255 Base-Backbone interact. energy: -0.001 local terms energy: -84.361100 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -179.638679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.638679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.638679 (E_RNA) where: Base-Base interactions energy: -102.272 where: short stacking energy: -62.194 Base-Backbone interact. energy: -0.970 local terms energy: -76.396535 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -14.014 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: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -115.348055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.348055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.348055 (E_RNA) where: Base-Base interactions energy: -51.011 where: short stacking energy: -32.150 Base-Backbone interact. energy: -0.286 local terms energy: -64.051400 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -6.294 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: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -130.357655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.357655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.357655 (E_RNA) where: Base-Base interactions energy: -62.552 where: short stacking energy: -41.016 Base-Backbone interact. energy: -0.876 local terms energy: -66.929807 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -8.251 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: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -101.327095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.327095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.327095 (E_RNA) where: Base-Base interactions energy: -31.893 where: short stacking energy: -31.741 Base-Backbone interact. energy: 0.872 local terms energy: -70.306515 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -7.324 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: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -88.136163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.136163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.136163 (E_RNA) where: Base-Base interactions energy: -39.246 where: short stacking energy: -30.141 Base-Backbone interact. energy: -0.366 local terms energy: -48.523752 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: 3.167 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: 352 Temperature: 1.350000 Total energy: -99.543025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.543025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.543025 (E_RNA) where: Base-Base interactions energy: -33.802 where: short stacking energy: -33.400 Base-Backbone interact. energy: -0.120 local terms energy: -65.620431 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -7.728 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: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -257.652016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.652016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.652016 (E_RNA) where: Base-Base interactions energy: -171.103 where: short stacking energy: -59.795 Base-Backbone interact. energy: -0.169 local terms energy: -86.379459 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -18.661 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: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -254.825969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.825969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.825969 (E_RNA) where: Base-Base interactions energy: -163.747 where: short stacking energy: -76.012 Base-Backbone interact. energy: -0.385 local terms energy: -90.694298 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -227.200360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.200360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.200360 (E_RNA) where: Base-Base interactions energy: -142.655 where: short stacking energy: -59.416 Base-Backbone interact. energy: -0.654 local terms energy: -83.891297 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -15.323 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: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -232.616595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.616595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.616595 (E_RNA) where: Base-Base interactions energy: -150.159 where: short stacking energy: -69.336 Base-Backbone interact. energy: -0.066 local terms energy: -82.391275 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -197.363749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.363749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.363749 (E_RNA) where: Base-Base interactions energy: -117.983 where: short stacking energy: -60.708 Base-Backbone interact. energy: 0.941 local terms energy: -80.321721 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -145.207271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.207271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.207271 (E_RNA) where: Base-Base interactions energy: -78.040 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.790 local terms energy: -66.377298 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -6.551 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: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -101.477852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.477852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.477852 (E_RNA) where: Base-Base interactions energy: -49.343 where: short stacking energy: -24.213 Base-Backbone interact. energy: -1.914 local terms energy: -50.220684 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -1.866 tors. eta vs tors. theta energy: -1.595 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: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -122.783992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.783992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.783992 (E_RNA) where: Base-Base interactions energy: -50.950 where: short stacking energy: -48.563 Base-Backbone interact. energy: -0.031 local terms energy: -71.802467 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -13.924 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: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -91.762556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.762556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.762556 (E_RNA) where: Base-Base interactions energy: -41.916 where: short stacking energy: -22.107 Base-Backbone interact. energy: -0.780 local terms energy: -49.066499 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -2.746 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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -84.535423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.535423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.535423 (E_RNA) where: Base-Base interactions energy: -26.022 where: short stacking energy: -26.022 Base-Backbone interact. energy: 1.028 local terms energy: -59.541962 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -2.466 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: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -266.709470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.709470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.709470 (E_RNA) where: Base-Base interactions energy: -175.538 where: short stacking energy: -71.188 Base-Backbone interact. energy: -0.460 local terms energy: -90.711428 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -15.416 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: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -261.699915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.699915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.699915 (E_RNA) where: Base-Base interactions energy: -181.786 where: short stacking energy: -66.930 Base-Backbone interact. energy: -0.078 local terms energy: -79.836098 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -238.894428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.894428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.894428 (E_RNA) where: Base-Base interactions energy: -151.967 where: short stacking energy: -77.796 Base-Backbone interact. energy: -0.074 local terms energy: -86.853280 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -245.087677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.087677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.087677 (E_RNA) where: Base-Base interactions energy: -156.832 where: short stacking energy: -77.373 Base-Backbone interact. energy: -0.093 local terms energy: -88.161927 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -25.857 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: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -175.900715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.900715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.900715 (E_RNA) where: Base-Base interactions energy: -98.608 where: short stacking energy: -42.970 Base-Backbone interact. energy: -0.497 local terms energy: -76.795818 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -10.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -200.000036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.000036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.000036 (E_RNA) where: Base-Base interactions energy: -127.620 where: short stacking energy: -56.540 Base-Backbone interact. energy: -0.626 local terms energy: -71.754176 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -11.550 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -106.336007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.336007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.336007 (E_RNA) where: Base-Base interactions energy: -37.861 where: short stacking energy: -28.624 Base-Backbone interact. energy: 0.179 local terms energy: -68.654244 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: 1.965 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: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -100.525879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.525879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.525879 (E_RNA) where: Base-Base interactions energy: -32.702 where: short stacking energy: -26.510 Base-Backbone interact. energy: -0.117 local terms energy: -67.706811 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -95.407178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.407178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.407178 (E_RNA) where: Base-Base interactions energy: -40.072 where: short stacking energy: -20.413 Base-Backbone interact. energy: -0.751 local terms energy: -54.583839 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: 0.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -80.655320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.655320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.655320 (E_RNA) where: Base-Base interactions energy: -25.925 where: short stacking energy: -23.452 Base-Backbone interact. energy: -0.521 local terms energy: -54.209905 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -6.950 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: 355 Temperature: 0.900000 Total energy: -273.802277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.802277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.802277 (E_RNA) where: Base-Base interactions energy: -181.956 where: short stacking energy: -86.961 Base-Backbone interact. energy: -0.689 local terms energy: -91.157378 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -254.413333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.413333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.413333 (E_RNA) where: Base-Base interactions energy: -176.435 where: short stacking energy: -71.041 Base-Backbone interact. energy: -0.107 local terms energy: -77.871413 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -19.290 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: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -228.307742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.307742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.307742 (E_RNA) where: Base-Base interactions energy: -153.295 where: short stacking energy: -74.024 Base-Backbone interact. energy: -0.376 local terms energy: -74.636318 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -10.464 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -20.226 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: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -238.286507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.286507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.286507 (E_RNA) where: Base-Base interactions energy: -152.299 where: short stacking energy: -65.273 Base-Backbone interact. energy: -0.199 local terms energy: -85.789027 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -16.501 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: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -168.501536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.501536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.501536 (E_RNA) where: Base-Base interactions energy: -97.538 where: short stacking energy: -50.720 Base-Backbone interact. energy: -0.325 local terms energy: -70.638373 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -12.680 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: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -157.544910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.544910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.544910 (E_RNA) where: Base-Base interactions energy: -90.613 where: short stacking energy: -42.611 Base-Backbone interact. energy: 0.499 local terms energy: -67.430640 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -97.246688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.246688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.246688 (E_RNA) where: Base-Base interactions energy: -33.340 where: short stacking energy: -31.907 Base-Backbone interact. energy: 0.468 local terms energy: -64.374650 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -91.309872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.309872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.309872 (E_RNA) where: Base-Base interactions energy: -29.004 where: short stacking energy: -26.199 Base-Backbone interact. energy: -0.169 local terms energy: -62.136350 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -0.321 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: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -91.576653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.576653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.576653 (E_RNA) where: Base-Base interactions energy: -34.002 where: short stacking energy: -23.520 Base-Backbone interact. energy: -1.435 local terms energy: -56.140389 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -2.298 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: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -102.229430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.229430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.229430 (E_RNA) where: Base-Base interactions energy: -40.434 where: short stacking energy: -32.217 Base-Backbone interact. energy: -0.077 local terms energy: -61.718995 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -253.223770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.223770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.223770 (E_RNA) where: Base-Base interactions energy: -164.565 where: short stacking energy: -73.209 Base-Backbone interact. energy: -0.166 local terms energy: -88.492748 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -18.776 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: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -268.816406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.816406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.816406 (E_RNA) where: Base-Base interactions energy: -177.713 where: short stacking energy: -81.838 Base-Backbone interact. energy: -1.157 local terms energy: -89.946146 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -24.557 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: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -242.583543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.583543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.583543 (E_RNA) where: Base-Base interactions energy: -156.717 where: short stacking energy: -72.989 Base-Backbone interact. energy: -0.975 local terms energy: -84.891319 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -20.550 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: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -239.790620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.790620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.790620 (E_RNA) where: Base-Base interactions energy: -155.399 where: short stacking energy: -77.632 Base-Backbone interact. energy: -0.005 local terms energy: -84.386714 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -23.114 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: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -156.282228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.282228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.282228 (E_RNA) where: Base-Base interactions energy: -85.561 where: short stacking energy: -47.639 Base-Backbone interact. energy: -0.459 local terms energy: -70.261939 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -9.675 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: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -138.852522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.852522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.852522 (E_RNA) where: Base-Base interactions energy: -72.240 where: short stacking energy: -46.311 Base-Backbone interact. energy: -0.121 local terms energy: -66.491395 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -10.366 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: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -107.525690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.525690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.525690 (E_RNA) where: Base-Base interactions energy: -48.406 where: short stacking energy: -32.715 Base-Backbone interact. energy: 0.387 local terms energy: -59.506460 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -3.838 tors. eta vs tors. theta energy: -0.090 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: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -108.985090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.985090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.985090 (E_RNA) where: Base-Base interactions energy: -42.187 where: short stacking energy: -40.871 Base-Backbone interact. energy: -0.021 local terms energy: -66.776650 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -90.725809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.725809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.725809 (E_RNA) where: Base-Base interactions energy: -46.234 where: short stacking energy: -34.690 Base-Backbone interact. energy: 1.423 local terms energy: -45.915220 where: bonds (distance) C4'-P energy: -9.402 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -7.331 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -82.974104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.974104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.974104 (E_RNA) where: Base-Base interactions energy: -29.755 where: short stacking energy: -28.057 Base-Backbone interact. energy: -0.227 local terms energy: -52.992034 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -3.800 tors. eta vs tors. theta energy: -2.615 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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -254.579278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.579278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.579278 (E_RNA) where: Base-Base interactions energy: -167.891 where: short stacking energy: -71.407 Base-Backbone interact. energy: -1.098 local terms energy: -85.590045 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -17.993 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: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -259.386036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.386036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.386036 (E_RNA) where: Base-Base interactions energy: -163.392 where: short stacking energy: -84.231 Base-Backbone interact. energy: -0.577 local terms energy: -95.416627 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -26.250 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: 357 Temperature: 1.000000 Total energy: -265.971532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.971532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.971532 (E_RNA) where: Base-Base interactions energy: -178.964 where: short stacking energy: -73.779 Base-Backbone interact. energy: -0.724 local terms energy: -86.282695 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -13.893 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: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -224.881109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.881109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.881109 (E_RNA) where: Base-Base interactions energy: -148.727 where: short stacking energy: -74.755 Base-Backbone interact. energy: -0.079 local terms energy: -76.074255 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -18.630 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: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -151.533356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.533356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.533356 (E_RNA) where: Base-Base interactions energy: -87.449 where: short stacking energy: -47.617 Base-Backbone interact. energy: -0.462 local terms energy: -63.622465 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -5.866 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -12.875 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: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -112.270105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.270105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.270105 (E_RNA) where: Base-Base interactions energy: -53.910 where: short stacking energy: -32.351 Base-Backbone interact. energy: -0.024 local terms energy: -58.336121 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -1.303 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: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -114.525333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.525333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.525333 (E_RNA) where: Base-Base interactions energy: -48.833 where: short stacking energy: -32.602 Base-Backbone interact. energy: -0.047 local terms energy: -65.645765 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -107.578389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.578389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.578389 (E_RNA) where: Base-Base interactions energy: -58.196 where: short stacking energy: -39.970 Base-Backbone interact. energy: -0.343 local terms energy: -49.039567 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -4.639 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -4.973 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: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -94.710667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.710667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.710667 (E_RNA) where: Base-Base interactions energy: -40.313 where: short stacking energy: -25.829 Base-Backbone interact. energy: -0.363 local terms energy: -54.033845 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -2.587 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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -91.084722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.084722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.084722 (E_RNA) where: Base-Base interactions energy: -34.056 where: short stacking energy: -29.152 Base-Backbone interact. energy: -0.071 local terms energy: -56.957608 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -3.505 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: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -266.015239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.015239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.015239 (E_RNA) where: Base-Base interactions energy: -178.916 where: short stacking energy: -83.005 Base-Backbone interact. energy: -1.215 local terms energy: -85.884881 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -22.048 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -247.282477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.282477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.282477 (E_RNA) where: Base-Base interactions energy: -162.271 where: short stacking energy: -64.766 Base-Backbone interact. energy: -0.314 local terms energy: -84.697834 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -16.029 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: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -256.093001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.093001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.093001 (E_RNA) where: Base-Base interactions energy: -162.765 where: short stacking energy: -76.598 Base-Backbone interact. energy: -0.643 local terms energy: -92.684849 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -23.037 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: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -236.972822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.972822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.972822 (E_RNA) where: Base-Base interactions energy: -155.000 where: short stacking energy: -64.440 Base-Backbone interact. energy: -0.161 local terms energy: -81.811380 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -17.074 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -147.122904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.122904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.122904 (E_RNA) where: Base-Base interactions energy: -73.727 where: short stacking energy: -43.061 Base-Backbone interact. energy: -0.583 local terms energy: -72.813582 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -9.605 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: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -140.086871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.086871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.086871 (E_RNA) where: Base-Base interactions energy: -80.321 where: short stacking energy: -43.691 Base-Backbone interact. energy: -0.152 local terms energy: -59.613847 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -8.217 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: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -102.855961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.855961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.855961 (E_RNA) where: Base-Base interactions energy: -41.174 where: short stacking energy: -27.305 Base-Backbone interact. energy: 0.009 local terms energy: -61.690865 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -4.305 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: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -112.163109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.163109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.163109 (E_RNA) where: Base-Base interactions energy: -44.632 where: short stacking energy: -33.655 Base-Backbone interact. energy: -0.531 local terms energy: -67.000120 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -4.301 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -90.971229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.971229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.971229 (E_RNA) where: Base-Base interactions energy: -36.461 where: short stacking energy: -34.525 Base-Backbone interact. energy: -0.183 local terms energy: -54.327513 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -1.474 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: 358 Temperature: 1.350000 Total energy: -90.389555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.389555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.389555 (E_RNA) where: Base-Base interactions energy: -42.422 where: short stacking energy: -30.313 Base-Backbone interact. energy: -0.019 local terms energy: -47.947821 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -4.070 tors. eta vs tors. theta energy: -0.225 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: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -270.457399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.457399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.457399 (E_RNA) where: Base-Base interactions energy: -180.494 where: short stacking energy: -74.943 Base-Backbone interact. energy: -0.024 local terms energy: -89.939420 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -20.059 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: 359 Temperature: 0.950000 Total energy: -243.722209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.722209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.722209 (E_RNA) where: Base-Base interactions energy: -166.896 where: short stacking energy: -64.110 Base-Backbone interact. energy: -0.247 local terms energy: -76.578570 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -16.961 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: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -264.534996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.534996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.534996 (E_RNA) where: Base-Base interactions energy: -177.562 where: short stacking energy: -73.062 Base-Backbone interact. energy: -0.582 local terms energy: -86.391114 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -20.944 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: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -243.703336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.703336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.703336 (E_RNA) where: Base-Base interactions energy: -158.729 where: short stacking energy: -74.519 Base-Backbone interact. energy: -0.117 local terms energy: -84.856704 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -119.014153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.014153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.014153 (E_RNA) where: Base-Base interactions energy: -57.175 where: short stacking energy: -42.533 Base-Backbone interact. energy: -0.645 local terms energy: -61.194000 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -5.883 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: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -108.320026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.320026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.320026 (E_RNA) where: Base-Base interactions energy: -48.931 where: short stacking energy: -32.531 Base-Backbone interact. energy: 1.190 local terms energy: -60.579036 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -9.186 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -6.115 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: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -115.656529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.656529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.656529 (E_RNA) where: Base-Base interactions energy: -56.340 where: short stacking energy: -45.148 Base-Backbone interact. energy: 2.464 local terms energy: -61.780229 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -8.363 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: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -93.926894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.926894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.926894 (E_RNA) where: Base-Base interactions energy: -40.242 where: short stacking energy: -31.252 Base-Backbone interact. energy: -0.148 local terms energy: -53.536822 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -9.915 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -2.839 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: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -104.658870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.658870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.658870 (E_RNA) where: Base-Base interactions energy: -41.437 where: short stacking energy: -35.474 Base-Backbone interact. energy: -0.229 local terms energy: -62.993195 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -6.449 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -88.398916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.398916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.398916 (E_RNA) where: Base-Base interactions energy: -32.102 where: short stacking energy: -25.565 Base-Backbone interact. energy: -0.186 local terms energy: -56.110386 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: 2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -244.927575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.927575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.927575 (E_RNA) where: Base-Base interactions energy: -161.808 where: short stacking energy: -66.448 Base-Backbone interact. energy: -0.545 local terms energy: -82.574843 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -21.434 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: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -256.633670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.633670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.633670 (E_RNA) where: Base-Base interactions energy: -164.393 where: short stacking energy: -77.947 Base-Backbone interact. energy: -1.001 local terms energy: -91.240490 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -231.130380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.130380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.130380 (E_RNA) where: Base-Base interactions energy: -148.475 where: short stacking energy: -70.159 Base-Backbone interact. energy: 0.580 local terms energy: -83.234929 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -12.373 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: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -242.460639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.460639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.460639 (E_RNA) where: Base-Base interactions energy: -154.662 where: short stacking energy: -61.696 Base-Backbone interact. energy: -0.411 local terms energy: -87.388077 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -120.260227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.260227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.260227 (E_RNA) where: Base-Base interactions energy: -43.942 where: short stacking energy: -43.942 Base-Backbone interact. energy: -0.003 local terms energy: -76.315084 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -12.411 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -115.603919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.603919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.603919 (E_RNA) where: Base-Base interactions energy: -54.378 where: short stacking energy: -43.413 Base-Backbone interact. energy: -0.785 local terms energy: -60.440476 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -3.193 tors. eta vs tors. theta energy: -7.092 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -98.818779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.818779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.818779 (E_RNA) where: Base-Base interactions energy: -33.186 where: short stacking energy: -31.780 Base-Backbone interact. energy: -0.027 local terms energy: -65.606079 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -2.371 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: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -88.148317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.148317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.148317 (E_RNA) where: Base-Base interactions energy: -25.358 where: short stacking energy: -25.039 Base-Backbone interact. energy: -0.338 local terms energy: -62.451797 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -0.547 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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -85.330205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.330205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.330205 (E_RNA) where: Base-Base interactions energy: -28.150 where: short stacking energy: -9.640 Base-Backbone interact. energy: -0.032 local terms energy: -57.148952 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: 0.002 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: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -93.408043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.408043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.408043 (E_RNA) where: Base-Base interactions energy: -43.097 where: short stacking energy: -38.389 Base-Backbone interact. energy: -0.032 local terms energy: -50.278469 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -1.108 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: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -249.208296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.208296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.208296 (E_RNA) where: Base-Base interactions energy: -167.428 where: short stacking energy: -66.367 Base-Backbone interact. energy: -0.975 local terms energy: -80.805887 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -12.567 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: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -231.839834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.839834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.839834 (E_RNA) where: Base-Base interactions energy: -153.885 where: short stacking energy: -73.430 Base-Backbone interact. energy: -0.093 local terms energy: -77.861548 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -15.266 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: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -240.863471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.863471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.863471 (E_RNA) where: Base-Base interactions energy: -157.466 where: short stacking energy: -67.357 Base-Backbone interact. energy: -0.058 local terms energy: -83.339691 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -15.885 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: 361 Temperature: 1.050000 Total energy: -236.861810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.861810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.861810 (E_RNA) where: Base-Base interactions energy: -155.357 where: short stacking energy: -60.174 Base-Backbone interact. energy: -0.187 local terms energy: -81.317878 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -147.328307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.328307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.328307 (E_RNA) where: Base-Base interactions energy: -81.027 where: short stacking energy: -43.724 Base-Backbone interact. energy: -0.373 local terms energy: -65.928118 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -107.897402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.897402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.897402 (E_RNA) where: Base-Base interactions energy: -41.330 where: short stacking energy: -38.104 Base-Backbone interact. energy: -0.157 local terms energy: -66.410008 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -3.697 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: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -110.425295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.425295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.425295 (E_RNA) where: Base-Base interactions energy: -44.084 where: short stacking energy: -40.948 Base-Backbone interact. energy: -1.065 local terms energy: -65.275712 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -105.926527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.926527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.926527 (E_RNA) where: Base-Base interactions energy: -40.400 where: short stacking energy: -34.215 Base-Backbone interact. energy: -0.110 local terms energy: -65.416418 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -98.106824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.106824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.106824 (E_RNA) where: Base-Base interactions energy: -39.922 where: short stacking energy: -31.932 Base-Backbone interact. energy: 0.019 local terms energy: -58.204028 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -1.463 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: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -85.248523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.248523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.248523 (E_RNA) where: Base-Base interactions energy: -30.529 where: short stacking energy: -28.046 Base-Backbone interact. energy: -0.061 local terms energy: -54.659092 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: 1.903 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: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -255.671968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.671968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.671968 (E_RNA) where: Base-Base interactions energy: -164.121 where: short stacking energy: -69.636 Base-Backbone interact. energy: -0.027 local terms energy: -91.523609 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -244.960407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.960407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.960407 (E_RNA) where: Base-Base interactions energy: -165.365 where: short stacking energy: -68.521 Base-Backbone interact. energy: 1.967 local terms energy: -81.561954 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -20.932 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: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -252.214552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.214552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.214552 (E_RNA) where: Base-Base interactions energy: -166.575 where: short stacking energy: -56.843 Base-Backbone interact. energy: -0.451 local terms energy: -85.188668 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -227.068209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.068209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.068209 (E_RNA) where: Base-Base interactions energy: -141.846 where: short stacking energy: -69.077 Base-Backbone interact. energy: -0.087 local terms energy: -85.135384 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -22.671 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -171.611518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.611518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.611518 (E_RNA) where: Base-Base interactions energy: -117.843 where: short stacking energy: -63.208 Base-Backbone interact. energy: 0.709 local terms energy: -54.477040 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -116.705116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.705116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.705116 (E_RNA) where: Base-Base interactions energy: -56.796 where: short stacking energy: -34.943 Base-Backbone interact. energy: -0.336 local terms energy: -59.572829 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -6.143 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -103.605975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.605975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.605975 (E_RNA) where: Base-Base interactions energy: -40.219 where: short stacking energy: -34.766 Base-Backbone interact. energy: -0.293 local terms energy: -63.094254 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -7.007 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -90.629800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.629800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.629800 (E_RNA) where: Base-Base interactions energy: -28.327 where: short stacking energy: -28.802 Base-Backbone interact. energy: -0.147 local terms energy: -62.156176 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: 0.758 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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -84.765091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.765091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.765091 (E_RNA) where: Base-Base interactions energy: -16.336 where: short stacking energy: -17.761 Base-Backbone interact. energy: -0.102 local terms energy: -68.327001 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -1.511 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -82.830967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.830967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.830967 (E_RNA) where: Base-Base interactions energy: -29.164 where: short stacking energy: -19.286 Base-Backbone interact. energy: -0.322 local terms energy: -53.344399 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: 4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -250.784684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.784684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.784684 (E_RNA) where: Base-Base interactions energy: -166.615 where: short stacking energy: -78.563 Base-Backbone interact. energy: 0.591 local terms energy: -84.761046 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -24.007 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: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -253.778631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.778631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.778631 (E_RNA) where: Base-Base interactions energy: -163.434 where: short stacking energy: -70.984 Base-Backbone interact. energy: 0.024 local terms energy: -90.368302 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -19.177 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: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -247.309725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.309725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.309725 (E_RNA) where: Base-Base interactions energy: -160.676 where: short stacking energy: -69.286 Base-Backbone interact. energy: -0.197 local terms energy: -86.436727 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -18.160 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: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -237.072846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.072846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.072846 (E_RNA) where: Base-Base interactions energy: -158.523 where: short stacking energy: -70.240 Base-Backbone interact. energy: -0.209 local terms energy: -78.341639 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -175.938813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.938813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.938813 (E_RNA) where: Base-Base interactions energy: -101.065 where: short stacking energy: -52.920 Base-Backbone interact. energy: -0.100 local terms energy: -74.774014 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -9.706 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: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -108.376101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.376101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.376101 (E_RNA) where: Base-Base interactions energy: -39.043 where: short stacking energy: -32.147 Base-Backbone interact. energy: -0.042 local terms energy: -69.290927 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -105.181042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.181042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.181042 (E_RNA) where: Base-Base interactions energy: -40.353 where: short stacking energy: -22.475 Base-Backbone interact. energy: 0.127 local terms energy: -64.954082 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -0.271 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: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -110.711668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.711668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.711668 (E_RNA) where: Base-Base interactions energy: -44.548 where: short stacking energy: -41.496 Base-Backbone interact. energy: 0.162 local terms energy: -66.325149 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -97.125405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.125405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.125405 (E_RNA) where: Base-Base interactions energy: -31.106 where: short stacking energy: -25.014 Base-Backbone interact. energy: -0.943 local terms energy: -65.076893 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: 1.842 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: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -98.843490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.843490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.843490 (E_RNA) where: Base-Base interactions energy: -34.578 where: short stacking energy: -32.641 Base-Backbone interact. energy: -0.174 local terms energy: -64.091395 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -266.896843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.896843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.896843 (E_RNA) where: Base-Base interactions energy: -171.470 where: short stacking energy: -65.411 Base-Backbone interact. energy: -1.041 local terms energy: -94.386238 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -245.253720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.253720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.253720 (E_RNA) where: Base-Base interactions energy: -148.517 where: short stacking energy: -82.669 Base-Backbone interact. energy: -0.015 local terms energy: -96.721458 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -27.907 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -236.103792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.103792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.103792 (E_RNA) where: Base-Base interactions energy: -158.675 where: short stacking energy: -71.030 Base-Backbone interact. energy: -0.116 local terms energy: -77.312637 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -17.972 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: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -237.378231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.378231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.378231 (E_RNA) where: Base-Base interactions energy: -156.549 where: short stacking energy: -72.243 Base-Backbone interact. energy: 0.137 local terms energy: -80.966877 where: bonds (distance) C4'-P energy: -9.133 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -25.056 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: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -190.637070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.637070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.637070 (E_RNA) where: Base-Base interactions energy: -111.218 where: short stacking energy: -65.326 Base-Backbone interact. energy: -0.079 local terms energy: -79.339959 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -14.605 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: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -106.970589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.970589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.970589 (E_RNA) where: Base-Base interactions energy: -47.507 where: short stacking energy: -32.385 Base-Backbone interact. energy: -0.140 local terms energy: -59.322823 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -1.843 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -109.971389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.971389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.971389 (E_RNA) where: Base-Base interactions energy: -45.299 where: short stacking energy: -39.868 Base-Backbone interact. energy: -0.003 local terms energy: -64.668713 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -5.746 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: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -102.899413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.899413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.899413 (E_RNA) where: Base-Base interactions energy: -38.118 where: short stacking energy: -26.194 Base-Backbone interact. energy: -0.208 local terms energy: -64.573580 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -1.667 tors. eta vs tors. theta energy: -7.418 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: 364 Temperature: 1.300000 Total energy: -88.205095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.205095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.205095 (E_RNA) where: Base-Base interactions energy: -25.041 where: short stacking energy: -22.448 Base-Backbone interact. energy: -0.675 local terms energy: -62.489249 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -1.195 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: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -86.042930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.042930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.042930 (E_RNA) where: Base-Base interactions energy: -26.333 where: short stacking energy: -21.336 Base-Backbone interact. energy: -0.180 local terms energy: -59.529481 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -272.284371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.284371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.284371 (E_RNA) where: Base-Base interactions energy: -185.027 where: short stacking energy: -79.826 Base-Backbone interact. energy: 0.796 local terms energy: -88.053551 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -23.399 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: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -252.289196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.289196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.289196 (E_RNA) where: Base-Base interactions energy: -174.307 where: short stacking energy: -67.463 Base-Backbone interact. energy: -0.831 local terms energy: -77.150736 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -11.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -234.491299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.491299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.491299 (E_RNA) where: Base-Base interactions energy: -144.555 where: short stacking energy: -76.619 Base-Backbone interact. energy: -0.103 local terms energy: -89.833520 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -25.965 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: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -232.327296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.327296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.327296 (E_RNA) where: Base-Base interactions energy: -140.269 where: short stacking energy: -76.589 Base-Backbone interact. energy: -0.001 local terms energy: -92.057781 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -26.867 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: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -191.370849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.370849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.370849 (E_RNA) where: Base-Base interactions energy: -111.695 where: short stacking energy: -58.971 Base-Backbone interact. energy: -0.084 local terms energy: -79.592108 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -17.645 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -118.201914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.201914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.201914 (E_RNA) where: Base-Base interactions energy: -54.172 where: short stacking energy: -44.852 Base-Backbone interact. energy: 3.185 local terms energy: -67.215468 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -4.825 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: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -96.762748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.762748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.762748 (E_RNA) where: Base-Base interactions energy: -33.038 where: short stacking energy: -31.456 Base-Backbone interact. energy: 1.460 local terms energy: -65.184947 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -10.114 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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -94.693380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.693380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.693380 (E_RNA) where: Base-Base interactions energy: -35.271 where: short stacking energy: -29.087 Base-Backbone interact. energy: -0.309 local terms energy: -59.113509 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: 3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -92.629695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.629695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.629695 (E_RNA) where: Base-Base interactions energy: -32.631 where: short stacking energy: -28.542 Base-Backbone interact. energy: -0.123 local terms energy: -59.876129 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -5.651 tors. eta vs tors. theta energy: -6.703 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -96.923171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.923171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.923171 (E_RNA) where: Base-Base interactions energy: -33.387 where: short stacking energy: -31.336 Base-Backbone interact. energy: 0.163 local terms energy: -63.699144 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -265.268901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.268901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.268901 (E_RNA) where: Base-Base interactions energy: -170.719 where: short stacking energy: -70.679 Base-Backbone interact. energy: -0.232 local terms energy: -94.318020 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -22.520 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: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -249.696128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.696128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.696128 (E_RNA) where: Base-Base interactions energy: -168.663 where: short stacking energy: -80.326 Base-Backbone interact. energy: -0.041 local terms energy: -80.992235 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -23.726 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: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -243.741170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.741170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.741170 (E_RNA) where: Base-Base interactions energy: -160.083 where: short stacking energy: -81.441 Base-Backbone interact. energy: -0.007 local terms energy: -83.651632 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -231.284106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.284106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.284106 (E_RNA) where: Base-Base interactions energy: -154.673 where: short stacking energy: -70.701 Base-Backbone interact. energy: -0.005 local terms energy: -76.605927 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -13.639 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: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -180.269122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.269122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.269122 (E_RNA) where: Base-Base interactions energy: -95.713 where: short stacking energy: -50.729 Base-Backbone interact. energy: -0.558 local terms energy: -83.998121 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -107.437952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.437952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.437952 (E_RNA) where: Base-Base interactions energy: -35.458 where: short stacking energy: -35.324 Base-Backbone interact. energy: -0.010 local terms energy: -71.969997 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -10.601 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: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -105.091756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.091756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.091756 (E_RNA) where: Base-Base interactions energy: -34.373 where: short stacking energy: -28.545 Base-Backbone interact. energy: -0.249 local terms energy: -70.469585 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -6.937 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -94.067820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.067820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.067820 (E_RNA) where: Base-Base interactions energy: -40.684 where: short stacking energy: -39.953 Base-Backbone interact. energy: -0.309 local terms energy: -53.074530 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -2.311 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: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -94.129159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.129159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.129159 (E_RNA) where: Base-Base interactions energy: -33.318 where: short stacking energy: -33.318 Base-Backbone interact. energy: -0.682 local terms energy: -60.129845 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -0.148 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: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -86.461736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.461736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.461736 (E_RNA) where: Base-Base interactions energy: -32.342 where: short stacking energy: -31.971 Base-Backbone interact. energy: -0.043 local terms energy: -54.076152 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -9.299 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -264.854727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.854727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.854727 (E_RNA) where: Base-Base interactions energy: -176.880 where: short stacking energy: -83.266 Base-Backbone interact. energy: -0.237 local terms energy: -87.738090 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -21.373 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: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -245.772104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.772104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.772104 (E_RNA) where: Base-Base interactions energy: -161.845 where: short stacking energy: -65.375 Base-Backbone interact. energy: -2.025 local terms energy: -81.902351 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -15.418 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: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -237.145058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.145058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.145058 (E_RNA) where: Base-Base interactions energy: -158.937 where: short stacking energy: -70.769 Base-Backbone interact. energy: -0.033 local terms energy: -78.175633 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -16.186 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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -190.145980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.145980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.145980 (E_RNA) where: Base-Base interactions energy: -114.054 where: short stacking energy: -61.620 Base-Backbone interact. energy: -0.013 local terms energy: -76.079148 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -15.583 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: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -212.727687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.727687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.727687 (E_RNA) where: Base-Base interactions energy: -145.024 where: short stacking energy: -64.305 Base-Backbone interact. energy: -0.735 local terms energy: -66.969061 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -11.592 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: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -131.876130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.876130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.876130 (E_RNA) where: Base-Base interactions energy: -66.700 where: short stacking energy: -36.218 Base-Backbone interact. energy: 0.434 local terms energy: -65.609682 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -99.861019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.861019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.861019 (E_RNA) where: Base-Base interactions energy: -35.669 where: short stacking energy: -35.390 Base-Backbone interact. energy: -0.012 local terms energy: -64.180442 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -103.081705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.081705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.081705 (E_RNA) where: Base-Base interactions energy: -46.023 where: short stacking energy: -20.151 Base-Backbone interact. energy: 0.626 local terms energy: -57.684629 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: 6.972 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: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -85.126732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.126732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.126732 (E_RNA) where: Base-Base interactions energy: -27.100 where: short stacking energy: -27.100 Base-Backbone interact. energy: -0.182 local terms energy: -57.844671 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -92.886988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.886988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.886988 (E_RNA) where: Base-Base interactions energy: -33.001 where: short stacking energy: -27.941 Base-Backbone interact. energy: -0.148 local terms energy: -59.738340 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -2.648 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: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -264.048781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.048781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.048781 (E_RNA) where: Base-Base interactions energy: -172.287 where: short stacking energy: -81.178 Base-Backbone interact. energy: -0.309 local terms energy: -91.452768 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -23.397 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: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -249.484676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.484676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.484676 (E_RNA) where: Base-Base interactions energy: -161.296 where: short stacking energy: -69.792 Base-Backbone interact. energy: -0.030 local terms energy: -88.158951 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -19.088 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: 368 Temperature: 1.000000 Total energy: -196.058453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.058453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.058453 (E_RNA) where: Base-Base interactions energy: -114.060 where: short stacking energy: -57.520 Base-Backbone interact. energy: -0.304 local terms energy: -81.694811 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -15.922 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: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -236.845647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.845647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.845647 (E_RNA) where: Base-Base interactions energy: -151.101 where: short stacking energy: -60.780 Base-Backbone interact. energy: -0.281 local terms energy: -85.463030 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -13.716 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: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -227.629212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.629212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.629212 (E_RNA) where: Base-Base interactions energy: -140.447 where: short stacking energy: -69.203 Base-Backbone interact. energy: -0.005 local terms energy: -87.177320 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -104.971200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.971200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.971200 (E_RNA) where: Base-Base interactions energy: -36.428 where: short stacking energy: -30.763 Base-Backbone interact. energy: -0.033 local terms energy: -68.510486 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -5.125 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -136.464729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.464729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.464729 (E_RNA) where: Base-Base interactions energy: -64.607 where: short stacking energy: -38.020 Base-Backbone interact. energy: -0.634 local terms energy: -71.224035 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -92.033818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.033818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.033818 (E_RNA) where: Base-Base interactions energy: -38.606 where: short stacking energy: -22.265 Base-Backbone interact. energy: 1.324 local terms energy: -54.751852 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: 1.609 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: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -109.476861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.476861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.476861 (E_RNA) where: Base-Base interactions energy: -60.712 where: short stacking energy: -36.197 Base-Backbone interact. energy: 0.381 local terms energy: -49.145789 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -2.361 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: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -89.920009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.920009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.920009 (E_RNA) where: Base-Base interactions energy: -31.697 where: short stacking energy: -20.016 Base-Backbone interact. energy: -0.231 local terms energy: -57.992667 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -3.956 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: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -264.866682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.866682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.866682 (E_RNA) where: Base-Base interactions energy: -180.108 where: short stacking energy: -77.333 Base-Backbone interact. energy: 0.955 local terms energy: -85.713315 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -245.177050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.177050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.177050 (E_RNA) where: Base-Base interactions energy: -168.474 where: short stacking energy: -73.662 Base-Backbone interact. energy: 1.241 local terms energy: -77.944284 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -185.488212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.488212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.488212 (E_RNA) where: Base-Base interactions energy: -107.637 where: short stacking energy: -61.582 Base-Backbone interact. energy: -0.028 local terms energy: -77.823590 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -9.406 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -230.549081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.549081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.549081 (E_RNA) where: Base-Base interactions energy: -147.631 where: short stacking energy: -61.908 Base-Backbone interact. energy: -0.413 local terms energy: -82.504563 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -16.744 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: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -230.938184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.938184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.938184 (E_RNA) where: Base-Base interactions energy: -145.369 where: short stacking energy: -56.396 Base-Backbone interact. energy: -0.050 local terms energy: -85.519245 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -148.474702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.474702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.474702 (E_RNA) where: Base-Base interactions energy: -74.214 where: short stacking energy: -47.566 Base-Backbone interact. energy: -0.684 local terms energy: -73.576217 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -10.293 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: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -104.338885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.338885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.338885 (E_RNA) where: Base-Base interactions energy: -31.990 where: short stacking energy: -26.238 Base-Backbone interact. energy: -1.624 local terms energy: -70.724771 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -93.825548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.825548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.825548 (E_RNA) where: Base-Base interactions energy: -31.517 where: short stacking energy: -28.847 Base-Backbone interact. energy: -0.607 local terms energy: -61.701653 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: 0.048 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: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -83.728307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.728307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.728307 (E_RNA) where: Base-Base interactions energy: -29.421 where: short stacking energy: -20.603 Base-Backbone interact. energy: -0.408 local terms energy: -53.899427 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -7.209 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -89.161890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.161890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.161890 (E_RNA) where: Base-Base interactions energy: -34.415 where: short stacking energy: -20.181 Base-Backbone interact. energy: -0.203 local terms energy: -54.543281 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -0.405 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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -259.023914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.023914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.023914 (E_RNA) where: Base-Base interactions energy: -169.616 where: short stacking energy: -66.941 Base-Backbone interact. energy: -1.853 local terms energy: -87.554786 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -15.291 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: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -262.348564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.348564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.348564 (E_RNA) where: Base-Base interactions energy: -185.667 where: short stacking energy: -69.722 Base-Backbone interact. energy: -0.329 local terms energy: -76.352291 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -18.856 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: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -244.863598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.863598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.863598 (E_RNA) where: Base-Base interactions energy: -154.315 where: short stacking energy: -78.882 Base-Backbone interact. energy: -0.012 local terms energy: -90.536745 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -166.787179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.787179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.787179 (E_RNA) where: Base-Base interactions energy: -90.742 where: short stacking energy: -54.273 Base-Backbone interact. energy: -0.101 local terms energy: -75.944415 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -11.823 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: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -220.438529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.438529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.438529 (E_RNA) where: Base-Base interactions energy: -140.078 where: short stacking energy: -53.084 Base-Backbone interact. energy: 1.234 local terms energy: -81.595299 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -14.842 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: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -124.369615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.369615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.369615 (E_RNA) where: Base-Base interactions energy: -60.233 where: short stacking energy: -35.404 Base-Backbone interact. energy: 0.072 local terms energy: -64.208195 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -104.091653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.091653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.091653 (E_RNA) where: Base-Base interactions energy: -38.016 where: short stacking energy: -35.806 Base-Backbone interact. energy: -0.058 local terms energy: -66.017118 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -10.588 flat angles P-C4'-P energy: -9.881 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: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -104.586524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.586524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.586524 (E_RNA) where: Base-Base interactions energy: -41.322 where: short stacking energy: -38.456 Base-Backbone interact. energy: -0.056 local terms energy: -63.207795 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -2.404 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -88.274731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.274731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.274731 (E_RNA) where: Base-Base interactions energy: -33.963 where: short stacking energy: -28.959 Base-Backbone interact. energy: -0.440 local terms energy: -53.871967 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -10.039 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -83.610483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.610483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.610483 (E_RNA) where: Base-Base interactions energy: -29.140 where: short stacking energy: -29.140 Base-Backbone interact. energy: -0.209 local terms energy: -54.261563 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -264.430540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.430540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.430540 (E_RNA) where: Base-Base interactions energy: -182.733 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.896 local terms energy: -80.801789 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -18.019 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: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -253.501575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.501575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.501575 (E_RNA) where: Base-Base interactions energy: -163.261 where: short stacking energy: -66.837 Base-Backbone interact. energy: -0.262 local terms energy: -89.978701 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -18.031 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: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -245.548546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.548546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.548546 (E_RNA) where: Base-Base interactions energy: -157.024 where: short stacking energy: -76.331 Base-Backbone interact. energy: -0.141 local terms energy: -88.384203 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -236.083270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.083270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.083270 (E_RNA) where: Base-Base interactions energy: -149.407 where: short stacking energy: -67.479 Base-Backbone interact. energy: 0.407 local terms energy: -87.083216 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -19.742 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: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -161.682457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.682457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.682457 (E_RNA) where: Base-Base interactions energy: -101.201 where: short stacking energy: -48.614 Base-Backbone interact. energy: -0.149 local terms energy: -60.332334 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -9.265 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: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -106.818503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.818503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.818503 (E_RNA) where: Base-Base interactions energy: -48.632 where: short stacking energy: -47.295 Base-Backbone interact. energy: -0.034 local terms energy: -58.152064 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -7.568 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: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -107.616083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.616083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.616083 (E_RNA) where: Base-Base interactions energy: -44.932 where: short stacking energy: -37.128 Base-Backbone interact. energy: -0.095 local terms energy: -62.589086 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -103.439500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.439500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.439500 (E_RNA) where: Base-Base interactions energy: -44.398 where: short stacking energy: -25.455 Base-Backbone interact. energy: -0.290 local terms energy: -58.751969 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -1.190 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: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -91.884367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.884367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.884367 (E_RNA) where: Base-Base interactions energy: -33.564 where: short stacking energy: -32.265 Base-Backbone interact. energy: 3.731 local terms energy: -62.051181 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -9.211 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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -84.403852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.403852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.403852 (E_RNA) where: Base-Base interactions energy: -32.522 where: short stacking energy: -25.750 Base-Backbone interact. energy: 1.499 local terms energy: -53.381169 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: 5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -259.910346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.910346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.910346 (E_RNA) where: Base-Base interactions energy: -173.558 where: short stacking energy: -63.113 Base-Backbone interact. energy: -0.718 local terms energy: -85.634218 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -232.389127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.389127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.389127 (E_RNA) where: Base-Base interactions energy: -152.627 where: short stacking energy: -67.179 Base-Backbone interact. energy: 0.628 local terms energy: -80.390474 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -14.524 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: 372 Temperature: 1.000000 Total energy: -249.100278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.100278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.100278 (E_RNA) where: Base-Base interactions energy: -167.263 where: short stacking energy: -62.630 Base-Backbone interact. energy: -0.392 local terms energy: -81.445287 where: bonds (distance) C4'-P energy: -9.940 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -235.527080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.527080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.527080 (E_RNA) where: Base-Base interactions energy: -155.657 where: short stacking energy: -75.268 Base-Backbone interact. energy: -0.098 local terms energy: -79.772387 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -176.613995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.613995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.613995 (E_RNA) where: Base-Base interactions energy: -104.947 where: short stacking energy: -48.115 Base-Backbone interact. energy: 0.421 local terms energy: -72.088355 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -13.502 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: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -115.600324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.600324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.600324 (E_RNA) where: Base-Base interactions energy: -55.664 where: short stacking energy: -46.879 Base-Backbone interact. energy: 0.438 local terms energy: -60.374275 where: bonds (distance) C4'-P energy: -8.918 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -13.575 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: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -92.596547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.596547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.596547 (E_RNA) where: Base-Base interactions energy: -37.393 where: short stacking energy: -21.595 Base-Backbone interact. energy: -1.170 local terms energy: -54.034302 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: 3.374 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: 372 Temperature: 1.250000 Total energy: -91.289215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.289215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.289215 (E_RNA) where: Base-Base interactions energy: -30.775 where: short stacking energy: -16.137 Base-Backbone interact. energy: -0.071 local terms energy: -60.443043 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: 2.564 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: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -88.046157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.046157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.046157 (E_RNA) where: Base-Base interactions energy: -27.678 where: short stacking energy: -26.832 Base-Backbone interact. energy: -0.092 local terms energy: -60.275776 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -2.596 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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -87.551154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.551154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.551154 (E_RNA) where: Base-Base interactions energy: -28.941 where: short stacking energy: -26.085 Base-Backbone interact. energy: -0.054 local terms energy: -58.556172 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -2.914 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -251.575094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.575094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.575094 (E_RNA) where: Base-Base interactions energy: -166.954 where: short stacking energy: -72.570 Base-Backbone interact. energy: 0.625 local terms energy: -85.246498 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -244.805515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.805515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.805515 (E_RNA) where: Base-Base interactions energy: -161.770 where: short stacking energy: -67.981 Base-Backbone interact. energy: -0.032 local terms energy: -83.003060 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -22.579 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: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -263.184212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.184212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.184212 (E_RNA) where: Base-Base interactions energy: -178.981 where: short stacking energy: -79.826 Base-Backbone interact. energy: -0.026 local terms energy: -84.176833 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -20.538 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: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -229.177023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.177023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.177023 (E_RNA) where: Base-Base interactions energy: -140.872 where: short stacking energy: -54.409 Base-Backbone interact. energy: -0.154 local terms energy: -88.150557 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -20.029 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -164.741245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.741245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.741245 (E_RNA) where: Base-Base interactions energy: -99.123 where: short stacking energy: -54.241 Base-Backbone interact. energy: 0.880 local terms energy: -66.497858 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -9.250 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -119.005644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.005644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.005644 (E_RNA) where: Base-Base interactions energy: -60.254 where: short stacking energy: -27.929 Base-Backbone interact. energy: 2.468 local terms energy: -61.218893 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -8.964 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -2.380 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: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -114.497303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.497303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.497303 (E_RNA) where: Base-Base interactions energy: -48.142 where: short stacking energy: -34.569 Base-Backbone interact. energy: 0.129 local terms energy: -66.484064 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -6.619 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -107.212571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.212571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.212571 (E_RNA) where: Base-Base interactions energy: -57.882 where: short stacking energy: -31.737 Base-Backbone interact. energy: 1.104 local terms energy: -50.434993 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -0.965 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: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -84.743500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.743500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.743500 (E_RNA) where: Base-Base interactions energy: -45.554 where: short stacking energy: -23.837 Base-Backbone interact. energy: -0.378 local terms energy: -38.811469 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -9.423 flat angles C4'-P-C4' energy: -10.817 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: 2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -98.601057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.601057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.601057 (E_RNA) where: Base-Base interactions energy: -53.542 where: short stacking energy: -37.295 Base-Backbone interact. energy: 0.223 local terms energy: -45.282428 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -261.174536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.174536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.174536 (E_RNA) where: Base-Base interactions energy: -178.167 where: short stacking energy: -65.719 Base-Backbone interact. energy: 0.059 local terms energy: -83.066840 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -229.140860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.140860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.140860 (E_RNA) where: Base-Base interactions energy: -148.359 where: short stacking energy: -64.728 Base-Backbone interact. energy: -0.575 local terms energy: -80.206665 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -19.028 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: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -257.551545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.551545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.551545 (E_RNA) where: Base-Base interactions energy: -171.171 where: short stacking energy: -73.995 Base-Backbone interact. energy: -0.399 local terms energy: -85.981557 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -21.193 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -224.934027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.934027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.934027 (E_RNA) where: Base-Base interactions energy: -145.416 where: short stacking energy: -60.180 Base-Backbone interact. energy: -0.215 local terms energy: -79.302352 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -14.635 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: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -127.436337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.436337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.436337 (E_RNA) where: Base-Base interactions energy: -58.154 where: short stacking energy: -38.060 Base-Backbone interact. energy: -0.452 local terms energy: -68.830408 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -9.247 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: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -115.471973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.471973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.471973 (E_RNA) where: Base-Base interactions energy: -51.547 where: short stacking energy: -34.292 Base-Backbone interact. energy: 3.442 local terms energy: -67.367284 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -6.946 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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -137.411510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.411510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.411510 (E_RNA) where: Base-Base interactions energy: -76.292 where: short stacking energy: -44.651 Base-Backbone interact. energy: -0.794 local terms energy: -60.326130 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: -9.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -96.247872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.247872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.247872 (E_RNA) where: Base-Base interactions energy: -31.165 where: short stacking energy: -23.931 Base-Backbone interact. energy: -0.076 local terms energy: -65.007513 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -1.491 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: 374 Temperature: 1.300000 Total energy: -92.699628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.699628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.699628 (E_RNA) where: Base-Base interactions energy: -33.034 where: short stacking energy: -32.959 Base-Backbone interact. energy: -0.277 local terms energy: -59.388773 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -1.918 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: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -88.693198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.693198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.693198 (E_RNA) where: Base-Base interactions energy: -38.079 where: short stacking energy: -33.527 Base-Backbone interact. energy: -0.214 local terms energy: -50.400066 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -259.510675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.510675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.510675 (E_RNA) where: Base-Base interactions energy: -170.145 where: short stacking energy: -78.207 Base-Backbone interact. energy: -0.038 local terms energy: -89.327298 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -22.594 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: 375 Temperature: 0.950000 Total energy: -258.828007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.828007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.828007 (E_RNA) where: Base-Base interactions energy: -173.094 where: short stacking energy: -75.529 Base-Backbone interact. energy: -0.682 local terms energy: -85.052583 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -236.945284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.945284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.945284 (E_RNA) where: Base-Base interactions energy: -150.177 where: short stacking energy: -65.539 Base-Backbone interact. energy: -0.056 local terms energy: -86.712374 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -13.925 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: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -212.991274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.991274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.991274 (E_RNA) where: Base-Base interactions energy: -138.516 where: short stacking energy: -56.091 Base-Backbone interact. energy: -0.006 local terms energy: -74.468493 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -15.087 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: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -126.273108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.273108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.273108 (E_RNA) where: Base-Base interactions energy: -54.121 where: short stacking energy: -51.387 Base-Backbone interact. energy: -0.054 local terms energy: -72.098314 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -14.267 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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -111.559502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.559502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.559502 (E_RNA) where: Base-Base interactions energy: -45.552 where: short stacking energy: -27.393 Base-Backbone interact. energy: -0.463 local terms energy: -65.544320 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: 1.849 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -106.862939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.862939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.862939 (E_RNA) where: Base-Base interactions energy: -44.467 where: short stacking energy: -26.698 Base-Backbone interact. energy: -0.079 local terms energy: -62.317243 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -96.077068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.077068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.077068 (E_RNA) where: Base-Base interactions energy: -33.264 where: short stacking energy: -31.663 Base-Backbone interact. energy: -0.075 local terms energy: -62.738046 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -3.514 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: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -89.004126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.004126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.004126 (E_RNA) where: Base-Base interactions energy: -37.161 where: short stacking energy: -21.834 Base-Backbone interact. energy: -0.084 local terms energy: -51.758798 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: 0.068 tors. eta vs tors. theta energy: -4.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -82.434387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.434387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.434387 (E_RNA) where: Base-Base interactions energy: -24.344 where: short stacking energy: -24.030 Base-Backbone interact. energy: -0.176 local terms energy: -57.915169 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -255.963323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.963323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.963323 (E_RNA) where: Base-Base interactions energy: -168.234 where: short stacking energy: -66.767 Base-Backbone interact. energy: -0.114 local terms energy: -87.614713 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -251.154170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.154170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.154170 (E_RNA) where: Base-Base interactions energy: -161.195 where: short stacking energy: -77.742 Base-Backbone interact. energy: -0.099 local terms energy: -89.860265 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -236.555745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.555745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.555745 (E_RNA) where: Base-Base interactions energy: -148.675 where: short stacking energy: -70.426 Base-Backbone interact. energy: -0.277 local terms energy: -87.604022 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -21.487 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: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -223.476338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.476338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.476338 (E_RNA) where: Base-Base interactions energy: -146.836 where: short stacking energy: -67.803 Base-Backbone interact. energy: -0.051 local terms energy: -76.588972 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -12.469 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: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -147.648251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.648251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.648251 (E_RNA) where: Base-Base interactions energy: -89.745 where: short stacking energy: -29.230 Base-Backbone interact. energy: -0.938 local terms energy: -56.964556 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -7.159 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: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -135.286956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.286956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.286956 (E_RNA) where: Base-Base interactions energy: -58.799 where: short stacking energy: -52.442 Base-Backbone interact. energy: -0.189 local terms energy: -76.298512 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -16.848 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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -112.358122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.358122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.358122 (E_RNA) where: Base-Base interactions energy: -51.476 where: short stacking energy: -25.788 Base-Backbone interact. energy: -0.033 local terms energy: -60.849706 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -2.147 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -98.724133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.724133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.724133 (E_RNA) where: Base-Base interactions energy: -31.336 where: short stacking energy: -30.768 Base-Backbone interact. energy: 0.370 local terms energy: -67.758480 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -3.173 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -96.340472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.340472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.340472 (E_RNA) where: Base-Base interactions energy: -36.879 where: short stacking energy: -26.393 Base-Backbone interact. energy: -0.356 local terms energy: -59.105811 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: 1.842 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: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -96.196183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.196183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.196183 (E_RNA) where: Base-Base interactions energy: -35.702 where: short stacking energy: -31.413 Base-Backbone interact. energy: 0.077 local terms energy: -60.570910 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -260.144135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.144135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.144135 (E_RNA) where: Base-Base interactions energy: -174.236 where: short stacking energy: -75.622 Base-Backbone interact. energy: 0.116 local terms energy: -86.023544 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -20.333 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: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -244.482938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.482938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.482938 (E_RNA) where: Base-Base interactions energy: -161.108 where: short stacking energy: -68.273 Base-Backbone interact. energy: -0.463 local terms energy: -82.912083 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -20.464 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: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -255.857098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.857098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.857098 (E_RNA) where: Base-Base interactions energy: -161.866 where: short stacking energy: -79.957 Base-Backbone interact. energy: -0.011 local terms energy: -93.979985 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -222.882160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.882160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.882160 (E_RNA) where: Base-Base interactions energy: -141.138 where: short stacking energy: -68.889 Base-Backbone interact. energy: -0.033 local terms energy: -81.710840 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -125.904699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.904699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.904699 (E_RNA) where: Base-Base interactions energy: -53.356 where: short stacking energy: -53.356 Base-Backbone interact. energy: -0.297 local terms energy: -72.250839 where: bonds (distance) C4'-P energy: -8.631 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -8.811 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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -108.606268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.606268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.606268 (E_RNA) where: Base-Base interactions energy: -49.200 where: short stacking energy: -35.003 Base-Backbone interact. energy: -0.046 local terms energy: -59.359909 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -109.453552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.453552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.453552 (E_RNA) where: Base-Base interactions energy: -37.666 where: short stacking energy: -30.662 Base-Backbone interact. energy: -0.070 local terms energy: -71.717712 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -11.720 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: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -102.475122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.475122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.475122 (E_RNA) where: Base-Base interactions energy: -37.628 where: short stacking energy: -34.933 Base-Backbone interact. energy: -1.152 local terms energy: -63.694933 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -8.901 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: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -96.022187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.022187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.022187 (E_RNA) where: Base-Base interactions energy: -27.034 where: short stacking energy: -27.034 Base-Backbone interact. energy: -1.226 local terms energy: -67.762112 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -7.366 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: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -86.766322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.766322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.766322 (E_RNA) where: Base-Base interactions energy: -27.170 where: short stacking energy: -26.353 Base-Backbone interact. energy: -0.497 local terms energy: -59.099708 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: 0.868 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: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -257.778051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.778051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.778051 (E_RNA) where: Base-Base interactions energy: -161.642 where: short stacking energy: -76.620 Base-Backbone interact. energy: -1.177 local terms energy: -94.958738 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -246.115191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.115191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.115191 (E_RNA) where: Base-Base interactions energy: -167.468 where: short stacking energy: -72.393 Base-Backbone interact. energy: -2.075 local terms energy: -76.572361 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -252.902377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.902377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.902377 (E_RNA) where: Base-Base interactions energy: -168.553 where: short stacking energy: -76.837 Base-Backbone interact. energy: -0.002 local terms energy: -84.348049 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -23.710 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: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -230.124940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.124940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.124940 (E_RNA) where: Base-Base interactions energy: -142.656 where: short stacking energy: -74.115 Base-Backbone interact. energy: -0.107 local terms energy: -87.361755 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -18.702 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: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -107.097754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.097754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.097754 (E_RNA) where: Base-Base interactions energy: -39.355 where: short stacking energy: -34.147 Base-Backbone interact. energy: -0.955 local terms energy: -66.788674 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -12.095 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -129.429492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.429492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.429492 (E_RNA) where: Base-Base interactions energy: -59.091 where: short stacking energy: -55.094 Base-Backbone interact. energy: -0.013 local terms energy: -70.325667 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -11.325 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -110.836079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.836079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.836079 (E_RNA) where: Base-Base interactions energy: -56.445 where: short stacking energy: -50.950 Base-Backbone interact. energy: -0.183 local terms energy: -54.207991 where: bonds (distance) C4'-P energy: 1.045 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -108.763566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.763566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.763566 (E_RNA) where: Base-Base interactions energy: -57.511 where: short stacking energy: -25.699 Base-Backbone interact. energy: -0.288 local terms energy: -50.964741 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -3.223 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: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -94.491286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.491286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.491286 (E_RNA) where: Base-Base interactions energy: -30.556 where: short stacking energy: -27.136 Base-Backbone interact. energy: -0.114 local terms energy: -63.821267 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -0.564 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: 378 Temperature: 1.350000 Total energy: -90.101000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.101000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.101000 (E_RNA) where: Base-Base interactions energy: -29.248 where: short stacking energy: -26.988 Base-Backbone interact. energy: -0.387 local terms energy: -60.465945 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: 0.073 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: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -256.880730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.880730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.880730 (E_RNA) where: Base-Base interactions energy: -163.819 where: short stacking energy: -81.003 Base-Backbone interact. energy: -0.011 local terms energy: -93.050135 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -25.130 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: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -259.528996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.528996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.528996 (E_RNA) where: Base-Base interactions energy: -168.032 where: short stacking energy: -73.689 Base-Backbone interact. energy: -0.060 local terms energy: -91.437113 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -258.883023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.883023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.883023 (E_RNA) where: Base-Base interactions energy: -171.527 where: short stacking energy: -74.951 Base-Backbone interact. energy: -0.608 local terms energy: -86.747720 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -23.433 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: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -208.488579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.488579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.488579 (E_RNA) where: Base-Base interactions energy: -120.683 where: short stacking energy: -55.776 Base-Backbone interact. energy: -0.336 local terms energy: -87.469541 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -102.234959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.234959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.234959 (E_RNA) where: Base-Base interactions energy: -40.754 where: short stacking energy: -33.829 Base-Backbone interact. energy: -0.866 local terms energy: -60.615115 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -2.187 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: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -124.593943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.593943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.593943 (E_RNA) where: Base-Base interactions energy: -57.067 where: short stacking energy: -40.320 Base-Backbone interact. energy: -0.085 local terms energy: -67.441760 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -94.766647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.766647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.766647 (E_RNA) where: Base-Base interactions energy: -33.825 where: short stacking energy: -29.421 Base-Backbone interact. energy: 1.223 local terms energy: -62.165225 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -5.063 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -99.037377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.037377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.037377 (E_RNA) where: Base-Base interactions energy: -37.086 where: short stacking energy: -35.867 Base-Backbone interact. energy: 1.789 local terms energy: -63.741061 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -6.018 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: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -105.857955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.857955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.857955 (E_RNA) where: Base-Base interactions energy: -44.763 where: short stacking energy: -19.659 Base-Backbone interact. energy: 0.134 local terms energy: -61.228635 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -90.905432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.905432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.905432 (E_RNA) where: Base-Base interactions energy: -32.604 where: short stacking energy: -32.604 Base-Backbone interact. energy: 0.057 local terms energy: -58.358493 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -4.861 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: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -266.648182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.648182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.648182 (E_RNA) where: Base-Base interactions energy: -177.780 where: short stacking energy: -72.540 Base-Backbone interact. energy: -0.035 local terms energy: -88.832819 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -246.935414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.935414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.935414 (E_RNA) where: Base-Base interactions energy: -159.616 where: short stacking energy: -78.582 Base-Backbone interact. energy: -0.184 local terms energy: -87.135622 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -256.232885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.232885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.232885 (E_RNA) where: Base-Base interactions energy: -164.823 where: short stacking energy: -70.299 Base-Backbone interact. energy: -0.253 local terms energy: -91.156760 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -25.279 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: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -224.352271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.352271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.352271 (E_RNA) where: Base-Base interactions energy: -141.247 where: short stacking energy: -74.345 Base-Backbone interact. energy: -0.113 local terms energy: -82.992431 where: bonds (distance) C4'-P energy: -10.241 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -22.373 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: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -159.570203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.570203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.570203 (E_RNA) where: Base-Base interactions energy: -86.115 where: short stacking energy: -45.875 Base-Backbone interact. energy: 0.183 local terms energy: -73.638612 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -4.829 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: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -107.456304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.456304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.456304 (E_RNA) where: Base-Base interactions energy: -40.272 where: short stacking energy: -36.893 Base-Backbone interact. energy: -0.101 local terms energy: -67.083723 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -7.071 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -112.048867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.048867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.048867 (E_RNA) where: Base-Base interactions energy: -41.401 where: short stacking energy: -37.927 Base-Backbone interact. energy: -0.309 local terms energy: -70.338751 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -6.257 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: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -117.071060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.071060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.071060 (E_RNA) where: Base-Base interactions energy: -59.031 where: short stacking energy: -39.617 Base-Backbone interact. energy: 0.497 local terms energy: -58.536473 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -8.535 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -7.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -90.607662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.607662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.607662 (E_RNA) where: Base-Base interactions energy: -32.635 where: short stacking energy: -23.127 Base-Backbone interact. energy: -0.482 local terms energy: -57.489764 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: 3.372 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: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -79.302007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.302007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.302007 (E_RNA) where: Base-Base interactions energy: -25.563 where: short stacking energy: -25.563 Base-Backbone interact. energy: -0.267 local terms energy: -53.472700 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -257.810540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.810540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.810540 (E_RNA) where: Base-Base interactions energy: -164.419 where: short stacking energy: -73.372 Base-Backbone interact. energy: -0.343 local terms energy: -93.048344 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -14.952 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -266.754835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.754835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.754835 (E_RNA) where: Base-Base interactions energy: -183.413 where: short stacking energy: -75.932 Base-Backbone interact. energy: -0.254 local terms energy: -83.088428 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -253.649153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.649153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.649153 (E_RNA) where: Base-Base interactions energy: -165.259 where: short stacking energy: -69.470 Base-Backbone interact. energy: -0.459 local terms energy: -87.930866 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -209.121678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.121678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.121678 (E_RNA) where: Base-Base interactions energy: -139.116 where: short stacking energy: -57.190 Base-Backbone interact. energy: -0.815 local terms energy: -69.190596 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -154.923474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.923474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.923474 (E_RNA) where: Base-Base interactions energy: -89.029 where: short stacking energy: -41.440 Base-Backbone interact. energy: -0.185 local terms energy: -65.709202 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -156.427881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.427881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.427881 (E_RNA) where: Base-Base interactions energy: -94.834 where: short stacking energy: -43.418 Base-Backbone interact. energy: -0.289 local terms energy: -61.304516 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -125.579877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.579877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.579877 (E_RNA) where: Base-Base interactions energy: -56.223 where: short stacking energy: -29.011 Base-Backbone interact. energy: -0.214 local terms energy: -69.142358 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -3.119 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -101.512792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.512792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.512792 (E_RNA) where: Base-Base interactions energy: -41.456 where: short stacking energy: -29.941 Base-Backbone interact. energy: 0.214 local terms energy: -60.270681 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: 2.045 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -107.503326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.503326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.503326 (E_RNA) where: Base-Base interactions energy: -50.851 where: short stacking energy: -27.707 Base-Backbone interact. energy: -0.231 local terms energy: -56.420525 where: bonds (distance) C4'-P energy: -9.156 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -2.016 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: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -88.739811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.739811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.739811 (E_RNA) where: Base-Base interactions energy: -22.806 where: short stacking energy: -20.805 Base-Backbone interact. energy: -0.396 local terms energy: -65.537771 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -259.851790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.851790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.851790 (E_RNA) where: Base-Base interactions energy: -174.225 where: short stacking energy: -71.116 Base-Backbone interact. energy: -0.965 local terms energy: -84.661424 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -249.632506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.632506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.632506 (E_RNA) where: Base-Base interactions energy: -158.087 where: short stacking energy: -89.038 Base-Backbone interact. energy: -0.030 local terms energy: -91.514994 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -26.809 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: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -228.341322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.341322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.341322 (E_RNA) where: Base-Base interactions energy: -144.066 where: short stacking energy: -66.892 Base-Backbone interact. energy: -0.371 local terms energy: -83.903653 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -16.748 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: 382 Temperature: 1.050000 Total energy: -237.754053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.754053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.754053 (E_RNA) where: Base-Base interactions energy: -158.634 where: short stacking energy: -75.120 Base-Backbone interact. energy: -0.016 local terms energy: -79.103831 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -25.318 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: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -178.419696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.419696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.419696 (E_RNA) where: Base-Base interactions energy: -104.016 where: short stacking energy: -51.897 Base-Backbone interact. energy: -0.223 local terms energy: -74.179973 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -12.859 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: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -147.690750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.690750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.690750 (E_RNA) where: Base-Base interactions energy: -76.522 where: short stacking energy: -41.753 Base-Backbone interact. energy: -0.658 local terms energy: -70.511311 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -111.340934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.340934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.340934 (E_RNA) where: Base-Base interactions energy: -50.957 where: short stacking energy: -50.086 Base-Backbone interact. energy: -0.089 local terms energy: -60.294901 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -5.427 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: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -97.709573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.709573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.709573 (E_RNA) where: Base-Base interactions energy: -35.797 where: short stacking energy: -27.220 Base-Backbone interact. energy: -0.426 local terms energy: -61.486460 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -8.618 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: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -98.041632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.041632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.041632 (E_RNA) where: Base-Base interactions energy: -50.131 where: short stacking energy: -30.800 Base-Backbone interact. energy: -0.205 local terms energy: -47.706089 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: 0.107 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: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -86.991669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.991669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.991669 (E_RNA) where: Base-Base interactions energy: -25.987 where: short stacking energy: -18.952 Base-Backbone interact. energy: -0.394 local terms energy: -60.610489 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -267.431021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.431021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.431021 (E_RNA) where: Base-Base interactions energy: -174.582 where: short stacking energy: -77.645 Base-Backbone interact. energy: -0.309 local terms energy: -92.539966 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -24.340 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: 383 Temperature: 0.950000 Total energy: -233.614929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.614929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.614929 (E_RNA) where: Base-Base interactions energy: -156.153 where: short stacking energy: -76.556 Base-Backbone interact. energy: 0.010 local terms energy: -77.472760 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -15.675 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: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -236.994875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.994875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.994875 (E_RNA) where: Base-Base interactions energy: -153.655 where: short stacking energy: -71.527 Base-Backbone interact. energy: -0.025 local terms energy: -83.314519 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -20.785 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: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -245.356760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.356760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.356760 (E_RNA) where: Base-Base interactions energy: -168.585 where: short stacking energy: -78.858 Base-Backbone interact. energy: -0.008 local terms energy: -76.763870 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -18.196 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: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -169.822212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.822212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.822212 (E_RNA) where: Base-Base interactions energy: -99.599 where: short stacking energy: -43.308 Base-Backbone interact. energy: 0.601 local terms energy: -70.823734 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -9.567 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -10.775 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: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -181.172817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.172817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.172817 (E_RNA) where: Base-Base interactions energy: -118.072 where: short stacking energy: -64.945 Base-Backbone interact. energy: -0.066 local terms energy: -63.034498 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: 0.694 tors. eta vs tors. theta energy: -15.125 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: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -104.077913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.077913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.077913 (E_RNA) where: Base-Base interactions energy: -49.748 where: short stacking energy: -23.195 Base-Backbone interact. energy: 1.399 local terms energy: -55.728509 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -8.555 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -1.017 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: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -99.882084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.882084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.882084 (E_RNA) where: Base-Base interactions energy: -30.763 where: short stacking energy: -28.232 Base-Backbone interact. energy: 0.287 local terms energy: -69.406026 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -2.534 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: 383 Temperature: 1.300000 Total energy: -105.614346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.614346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.614346 (E_RNA) where: Base-Base interactions energy: -51.174 where: short stacking energy: -21.738 Base-Backbone interact. energy: -0.821 local terms energy: -53.619754 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -4.727 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -81.926290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.926290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.926290 (E_RNA) where: Base-Base interactions energy: -19.541 where: short stacking energy: -20.042 Base-Backbone interact. energy: -0.411 local terms energy: -61.974640 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: 1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -263.036035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.036035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.036035 (E_RNA) where: Base-Base interactions energy: -183.479 where: short stacking energy: -60.793 Base-Backbone interact. energy: -0.583 local terms energy: -78.973761 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -18.247 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: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -237.734878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.734878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.734878 (E_RNA) where: Base-Base interactions energy: -143.644 where: short stacking energy: -69.419 Base-Backbone interact. energy: -0.001 local terms energy: -94.088995 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -252.430217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.430217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.430217 (E_RNA) where: Base-Base interactions energy: -165.962 where: short stacking energy: -77.016 Base-Backbone interact. energy: -0.444 local terms energy: -86.024128 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -9.564 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: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -247.470580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.470580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.470580 (E_RNA) where: Base-Base interactions energy: -168.251 where: short stacking energy: -70.154 Base-Backbone interact. energy: 1.195 local terms energy: -80.414636 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -22.681 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: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -192.908867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.908867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.908867 (E_RNA) where: Base-Base interactions energy: -122.058 where: short stacking energy: -57.782 Base-Backbone interact. energy: -0.340 local terms energy: -70.510644 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -13.589 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: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -150.504008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.504008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.504008 (E_RNA) where: Base-Base interactions energy: -90.855 where: short stacking energy: -54.280 Base-Backbone interact. energy: -0.087 local terms energy: -59.561313 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -104.557253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.557253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.557253 (E_RNA) where: Base-Base interactions energy: -41.159 where: short stacking energy: -30.534 Base-Backbone interact. energy: -0.274 local terms energy: -63.123624 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -91.424343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.424343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.424343 (E_RNA) where: Base-Base interactions energy: -28.676 where: short stacking energy: -12.101 Base-Backbone interact. energy: 0.347 local terms energy: -63.094441 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: 6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -107.285712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.285712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.285712 (E_RNA) where: Base-Base interactions energy: -55.973 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.317 local terms energy: -50.996101 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -6.689 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -5.489 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: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -86.516056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.516056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.516056 (E_RNA) where: Base-Base interactions energy: -43.587 where: short stacking energy: -30.428 Base-Backbone interact. energy: -0.598 local terms energy: -42.330789 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -6.613 flat angles P-C4'-P energy: -5.602 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: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -266.736097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.736097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.736097 (E_RNA) where: Base-Base interactions energy: -190.028 where: short stacking energy: -76.143 Base-Backbone interact. energy: -1.082 local terms energy: -75.625766 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -18.638 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: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -249.759596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.759596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.759596 (E_RNA) where: Base-Base interactions energy: -163.430 where: short stacking energy: -78.423 Base-Backbone interact. energy: -0.173 local terms energy: -86.156039 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -21.799 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: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -254.998712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.998712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.998712 (E_RNA) where: Base-Base interactions energy: -171.008 where: short stacking energy: -81.204 Base-Backbone interact. energy: -0.328 local terms energy: -83.663385 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -23.098 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: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -225.643422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.643422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.643422 (E_RNA) where: Base-Base interactions energy: -137.177 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.187 local terms energy: -88.279120 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -17.179 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: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -155.820979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.820979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.820979 (E_RNA) where: Base-Base interactions energy: -93.666 where: short stacking energy: -54.195 Base-Backbone interact. energy: -0.071 local terms energy: -62.084506 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -10.076 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -12.336 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: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -144.638541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.638541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.638541 (E_RNA) where: Base-Base interactions energy: -76.614 where: short stacking energy: -42.555 Base-Backbone interact. energy: -0.057 local terms energy: -67.967631 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -4.415 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: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -121.989648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.989648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.989648 (E_RNA) where: Base-Base interactions energy: -58.196 where: short stacking energy: -32.914 Base-Backbone interact. energy: -0.222 local terms energy: -63.571461 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -5.620 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: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -94.071217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.071217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.071217 (E_RNA) where: Base-Base interactions energy: -32.035 where: short stacking energy: -24.445 Base-Backbone interact. energy: -0.357 local terms energy: -61.679156 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -94.408982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.408982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.408982 (E_RNA) where: Base-Base interactions energy: -32.822 where: short stacking energy: -28.251 Base-Backbone interact. energy: -0.927 local terms energy: -60.659670 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -11.734 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -1.697 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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -82.759338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.759338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.759338 (E_RNA) where: Base-Base interactions energy: -30.580 where: short stacking energy: -30.803 Base-Backbone interact. energy: -0.281 local terms energy: -51.898634 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -2.268 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: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -274.184577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.184577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.184577 (E_RNA) where: Base-Base interactions energy: -187.865 where: short stacking energy: -86.079 Base-Backbone interact. energy: -0.107 local terms energy: -86.212249 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -24.209 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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -244.435357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.435357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.435357 (E_RNA) where: Base-Base interactions energy: -164.086 where: short stacking energy: -56.360 Base-Backbone interact. energy: -1.623 local terms energy: -78.727198 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -15.103 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: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -248.957473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.957473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.957473 (E_RNA) where: Base-Base interactions energy: -161.345 where: short stacking energy: -78.225 Base-Backbone interact. energy: -0.217 local terms energy: -87.395068 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -226.620581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.620581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.620581 (E_RNA) where: Base-Base interactions energy: -136.822 where: short stacking energy: -67.547 Base-Backbone interact. energy: -0.070 local terms energy: -89.728055 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -174.599261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.599261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.599261 (E_RNA) where: Base-Base interactions energy: -100.448 where: short stacking energy: -50.160 Base-Backbone interact. energy: -1.284 local terms energy: -72.867355 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -146.267575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.267575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.267575 (E_RNA) where: Base-Base interactions energy: -79.284 where: short stacking energy: -41.058 Base-Backbone interact. energy: -0.196 local terms energy: -66.787387 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -7.827 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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -102.332698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.332698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.332698 (E_RNA) where: Base-Base interactions energy: -37.907 where: short stacking energy: -37.907 Base-Backbone interact. energy: -0.064 local terms energy: -64.361865 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -7.160 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: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -128.488535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.488535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.488535 (E_RNA) where: Base-Base interactions energy: -65.495 where: short stacking energy: -33.704 Base-Backbone interact. energy: -0.150 local terms energy: -62.843159 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -8.727 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: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -90.715249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.715249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.715249 (E_RNA) where: Base-Base interactions energy: -24.968 where: short stacking energy: -24.968 Base-Backbone interact. energy: -0.136 local terms energy: -65.610934 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -4.412 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: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -90.636719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.636719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.636719 (E_RNA) where: Base-Base interactions energy: -31.694 where: short stacking energy: -26.308 Base-Backbone interact. energy: 0.492 local terms energy: -59.434671 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -9.944 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -266.165909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.165909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.165909 (E_RNA) where: Base-Base interactions energy: -181.022 where: short stacking energy: -85.014 Base-Backbone interact. energy: -0.050 local terms energy: -85.093718 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -21.390 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: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -254.752327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.752327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.752327 (E_RNA) where: Base-Base interactions energy: -168.821 where: short stacking energy: -66.250 Base-Backbone interact. energy: -0.120 local terms energy: -85.811853 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -17.676 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: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -229.870410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.870410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.870410 (E_RNA) where: Base-Base interactions energy: -140.898 where: short stacking energy: -60.996 Base-Backbone interact. energy: 0.413 local terms energy: -89.385654 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -14.293 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: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -230.268898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.268898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.268898 (E_RNA) where: Base-Base interactions energy: -143.856 where: short stacking energy: -63.327 Base-Backbone interact. energy: -0.021 local terms energy: -86.391179 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -173.582353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.582353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.582353 (E_RNA) where: Base-Base interactions energy: -111.151 where: short stacking energy: -44.714 Base-Backbone interact. energy: -0.217 local terms energy: -62.214347 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -160.908740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.908740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.908740 (E_RNA) where: Base-Base interactions energy: -90.628 where: short stacking energy: -50.080 Base-Backbone interact. energy: -0.172 local terms energy: -70.108297 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -110.016793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.016793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.016793 (E_RNA) where: Base-Base interactions energy: -41.220 where: short stacking energy: -36.471 Base-Backbone interact. energy: -0.063 local terms energy: -68.734485 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -95.915857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.915857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.915857 (E_RNA) where: Base-Base interactions energy: -35.562 where: short stacking energy: -35.562 Base-Backbone interact. energy: -0.737 local terms energy: -59.616722 where: bonds (distance) C4'-P energy: -8.974 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -6.446 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: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -89.174570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.174570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.174570 (E_RNA) where: Base-Base interactions energy: -21.911 where: short stacking energy: -21.911 Base-Backbone interact. energy: -0.072 local terms energy: -67.191662 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -3.372 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: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -77.908667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.908667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.908667 (E_RNA) where: Base-Base interactions energy: -17.030 where: short stacking energy: -12.182 Base-Backbone interact. energy: -0.890 local terms energy: -59.988814 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: 2.664 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: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -266.088768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.088768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.088768 (E_RNA) where: Base-Base interactions energy: -176.504 where: short stacking energy: -81.602 Base-Backbone interact. energy: -0.178 local terms energy: -89.406776 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -20.249 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: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -260.069413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.069413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.069413 (E_RNA) where: Base-Base interactions energy: -170.196 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.292 local terms energy: -89.581109 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -9.839 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: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -234.161823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.161823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.161823 (E_RNA) where: Base-Base interactions energy: -158.082 where: short stacking energy: -58.936 Base-Backbone interact. energy: 0.984 local terms energy: -77.063713 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -14.596 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: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -230.119116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.119116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.119116 (E_RNA) where: Base-Base interactions energy: -149.090 where: short stacking energy: -57.111 Base-Backbone interact. energy: -0.117 local terms energy: -80.912458 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -13.958 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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -207.711825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.711825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.711825 (E_RNA) where: Base-Base interactions energy: -135.805 where: short stacking energy: -53.895 Base-Backbone interact. energy: 0.061 local terms energy: -71.967713 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -13.838 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: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -154.833780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.833780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.833780 (E_RNA) where: Base-Base interactions energy: -74.942 where: short stacking energy: -41.840 Base-Backbone interact. energy: -0.346 local terms energy: -79.546008 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -6.513 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: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -103.507593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.507593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.507593 (E_RNA) where: Base-Base interactions energy: -37.845 where: short stacking energy: -27.551 Base-Backbone interact. energy: -0.349 local terms energy: -65.313068 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -10.736 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: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -101.138320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.138320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.138320 (E_RNA) where: Base-Base interactions energy: -40.162 where: short stacking energy: -40.162 Base-Backbone interact. energy: -0.007 local terms energy: -60.969852 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -94.260452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.260452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.260452 (E_RNA) where: Base-Base interactions energy: -35.641 where: short stacking energy: -33.426 Base-Backbone interact. energy: 0.570 local terms energy: -59.189500 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -3.258 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: 388 Temperature: 1.350000 Total energy: -84.264010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.264010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.264010 (E_RNA) where: Base-Base interactions energy: -43.355 where: short stacking energy: -33.967 Base-Backbone interact. energy: -0.587 local terms energy: -40.321949 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -5.360 flat angles P-C4'-P energy: -5.045 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: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -264.756154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.756154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.756154 (E_RNA) where: Base-Base interactions energy: -174.846 where: short stacking energy: -75.152 Base-Backbone interact. energy: -0.218 local terms energy: -89.692106 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -18.664 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: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -262.482341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.482341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.482341 (E_RNA) where: Base-Base interactions energy: -171.908 where: short stacking energy: -79.690 Base-Backbone interact. energy: -0.711 local terms energy: -89.863743 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -228.694644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.694644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.694644 (E_RNA) where: Base-Base interactions energy: -152.009 where: short stacking energy: -59.271 Base-Backbone interact. energy: -0.407 local terms energy: -76.278607 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -204.002454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.002454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.002454 (E_RNA) where: Base-Base interactions energy: -125.973 where: short stacking energy: -49.996 Base-Backbone interact. energy: -0.116 local terms energy: -77.913846 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -221.832675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.832675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.832675 (E_RNA) where: Base-Base interactions energy: -141.077 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.374 local terms energy: -80.381567 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -20.767 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: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -135.579675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.579675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.579675 (E_RNA) where: Base-Base interactions energy: -71.026 where: short stacking energy: -43.133 Base-Backbone interact. energy: -0.384 local terms energy: -64.170381 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -104.338158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.338158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.338158 (E_RNA) where: Base-Base interactions energy: -40.791 where: short stacking energy: -40.010 Base-Backbone interact. energy: 1.252 local terms energy: -64.799021 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -6.364 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: 389 Temperature: 1.250000 Total energy: -100.666690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.666690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.666690 (E_RNA) where: Base-Base interactions energy: -36.671 where: short stacking energy: -35.774 Base-Backbone interact. energy: 0.184 local terms energy: -64.179344 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -12.082 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: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -97.990490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.990490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.990490 (E_RNA) where: Base-Base interactions energy: -36.713 where: short stacking energy: -22.159 Base-Backbone interact. energy: -0.518 local terms energy: -60.759458 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -0.313 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: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -90.750537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.750537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.750537 (E_RNA) where: Base-Base interactions energy: -29.840 where: short stacking energy: -19.307 Base-Backbone interact. energy: -1.044 local terms energy: -59.866103 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -7.478 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: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -264.579287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.579287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.579287 (E_RNA) where: Base-Base interactions energy: -175.171 where: short stacking energy: -84.664 Base-Backbone interact. energy: -0.044 local terms energy: -89.363576 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -19.505 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -251.075319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.075319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.075319 (E_RNA) where: Base-Base interactions energy: -163.340 where: short stacking energy: -69.163 Base-Backbone interact. energy: -0.228 local terms energy: -87.507068 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -15.460 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: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -212.616954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.616954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.616954 (E_RNA) where: Base-Base interactions energy: -130.749 where: short stacking energy: -54.853 Base-Backbone interact. energy: -0.414 local terms energy: -81.454009 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -13.729 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: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -223.999168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.999168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.999168 (E_RNA) where: Base-Base interactions energy: -146.268 where: short stacking energy: -58.831 Base-Backbone interact. energy: -0.542 local terms energy: -77.188545 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -14.919 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: 390 Temperature: 1.100000 Total energy: -212.370761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.370761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.370761 (E_RNA) where: Base-Base interactions energy: -130.108 where: short stacking energy: -64.678 Base-Backbone interact. energy: 0.396 local terms energy: -82.659425 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -21.273 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: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -155.485063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.485063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.485063 (E_RNA) where: Base-Base interactions energy: -98.777 where: short stacking energy: -45.714 Base-Backbone interact. energy: -0.111 local terms energy: -56.596556 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -8.332 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -106.981047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.981047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.981047 (E_RNA) where: Base-Base interactions energy: -43.663 where: short stacking energy: -36.983 Base-Backbone interact. energy: 0.419 local terms energy: -63.737454 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -98.878795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.878795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.878795 (E_RNA) where: Base-Base interactions energy: -40.787 where: short stacking energy: -28.254 Base-Backbone interact. energy: -0.415 local terms energy: -57.676768 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -3.849 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -80.884902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.884902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.884902 (E_RNA) where: Base-Base interactions energy: -29.712 where: short stacking energy: -26.540 Base-Backbone interact. energy: 0.912 local terms energy: -52.085035 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: 1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -89.751053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.751053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.751053 (E_RNA) where: Base-Base interactions energy: -28.844 where: short stacking energy: -28.482 Base-Backbone interact. energy: 1.149 local terms energy: -62.055792 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -275.295841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.295841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.295841 (E_RNA) where: Base-Base interactions energy: -184.926 where: short stacking energy: -80.583 Base-Backbone interact. energy: -0.107 local terms energy: -90.262444 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -21.869 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -252.418717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.418717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.418717 (E_RNA) where: Base-Base interactions energy: -165.548 where: short stacking energy: -67.822 Base-Backbone interact. energy: -0.995 local terms energy: -85.875597 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -13.541 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: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -217.606438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.606438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.606438 (E_RNA) where: Base-Base interactions energy: -138.601 where: short stacking energy: -58.138 Base-Backbone interact. energy: -0.048 local terms energy: -78.957003 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -12.960 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: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -221.520902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.520902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.520902 (E_RNA) where: Base-Base interactions energy: -151.141 where: short stacking energy: -54.001 Base-Backbone interact. energy: 0.520 local terms energy: -70.899814 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -198.325636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.325636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.325636 (E_RNA) where: Base-Base interactions energy: -123.679 where: short stacking energy: -51.892 Base-Backbone interact. energy: -0.553 local terms energy: -74.093638 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -109.638459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.638459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.638459 (E_RNA) where: Base-Base interactions energy: -45.387 where: short stacking energy: -43.869 Base-Backbone interact. energy: -0.555 local terms energy: -63.696619 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -7.388 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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -134.521098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.521098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.521098 (E_RNA) where: Base-Base interactions energy: -75.160 where: short stacking energy: -44.320 Base-Backbone interact. energy: -0.025 local terms energy: -59.336064 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -6.448 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -106.517282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.517282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.517282 (E_RNA) where: Base-Base interactions energy: -34.198 where: short stacking energy: -32.430 Base-Backbone interact. energy: -0.582 local terms energy: -71.737856 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -5.254 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: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -93.464772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.464772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.464772 (E_RNA) where: Base-Base interactions energy: -29.744 where: short stacking energy: -25.586 Base-Backbone interact. energy: -0.222 local terms energy: -63.498899 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -91.683153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.683153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.683153 (E_RNA) where: Base-Base interactions energy: -31.573 where: short stacking energy: -31.573 Base-Backbone interact. energy: -0.247 local terms energy: -59.863766 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: 0.759 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: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -265.486965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.486965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.486965 (E_RNA) where: Base-Base interactions energy: -178.314 where: short stacking energy: -63.226 Base-Backbone interact. energy: -0.839 local terms energy: -86.333516 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -248.397861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.397861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.397861 (E_RNA) where: Base-Base interactions energy: -156.993 where: short stacking energy: -67.237 Base-Backbone interact. energy: 0.226 local terms energy: -91.630702 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -22.440 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: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -239.987330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.987330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.987330 (E_RNA) where: Base-Base interactions energy: -171.998 where: short stacking energy: -68.643 Base-Backbone interact. energy: -0.103 local terms energy: -67.886399 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -14.900 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: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -212.014302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.014302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.014302 (E_RNA) where: Base-Base interactions energy: -133.618 where: short stacking energy: -57.348 Base-Backbone interact. energy: -0.031 local terms energy: -78.364941 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -211.503003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.503003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.503003 (E_RNA) where: Base-Base interactions energy: -141.152 where: short stacking energy: -56.339 Base-Backbone interact. energy: -0.711 local terms energy: -69.639292 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -10.761 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -11.147 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: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -110.826887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.826887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.826887 (E_RNA) where: Base-Base interactions energy: -50.803 where: short stacking energy: -43.961 Base-Backbone interact. energy: -0.222 local terms energy: -59.801937 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -3.130 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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -109.157290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.157290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.157290 (E_RNA) where: Base-Base interactions energy: -44.394 where: short stacking energy: -40.534 Base-Backbone interact. energy: -0.089 local terms energy: -64.674016 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -153.514420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.514420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.514420 (E_RNA) where: Base-Base interactions energy: -84.949 where: short stacking energy: -44.773 Base-Backbone interact. energy: -0.087 local terms energy: -68.478979 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -85.826273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.826273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.826273 (E_RNA) where: Base-Base interactions energy: -32.447 where: short stacking energy: -15.614 Base-Backbone interact. energy: -0.349 local terms energy: -53.030175 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: 4.093 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: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -91.817239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.817239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.817239 (E_RNA) where: Base-Base interactions energy: -29.096 where: short stacking energy: -24.604 Base-Backbone interact. energy: -0.200 local terms energy: -62.521493 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -4.168 tors. eta vs tors. theta energy: -3.973 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: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -244.811414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.811414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.811414 (E_RNA) where: Base-Base interactions energy: -157.530 where: short stacking energy: -74.887 Base-Backbone interact. energy: -0.243 local terms energy: -87.037887 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -19.314 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: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -236.736991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.736991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.736991 (E_RNA) where: Base-Base interactions energy: -153.661 where: short stacking energy: -62.968 Base-Backbone interact. energy: -0.204 local terms energy: -82.872169 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -15.258 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -225.353906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.353906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.353906 (E_RNA) where: Base-Base interactions energy: -145.346 where: short stacking energy: -63.972 Base-Backbone interact. energy: -0.045 local terms energy: -79.962431 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -11.744 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: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -230.814413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.814413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.814413 (E_RNA) where: Base-Base interactions energy: -149.599 where: short stacking energy: -59.555 Base-Backbone interact. energy: -0.290 local terms energy: -80.924901 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -217.780628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.780628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.780628 (E_RNA) where: Base-Base interactions energy: -126.935 where: short stacking energy: -54.866 Base-Backbone interact. energy: -0.522 local terms energy: -90.323570 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -128.935997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.935997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.935997 (E_RNA) where: Base-Base interactions energy: -59.724 where: short stacking energy: -39.970 Base-Backbone interact. energy: -0.031 local terms energy: -69.181972 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -6.613 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: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -128.917675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.917675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.917675 (E_RNA) where: Base-Base interactions energy: -70.168 where: short stacking energy: -41.813 Base-Backbone interact. energy: 0.408 local terms energy: -59.157525 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -11.649 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -6.982 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: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -149.011294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.011294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.011294 (E_RNA) where: Base-Base interactions energy: -86.516 where: short stacking energy: -46.833 Base-Backbone interact. energy: -0.278 local terms energy: -62.217989 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -100.862096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.862096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.862096 (E_RNA) where: Base-Base interactions energy: -39.002 where: short stacking energy: -26.329 Base-Backbone interact. energy: -0.214 local terms energy: -61.645982 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -79.360850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.360850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.360850 (E_RNA) where: Base-Base interactions energy: -24.511 where: short stacking energy: -20.733 Base-Backbone interact. energy: -0.703 local terms energy: -54.147763 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -8.689 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -0.561 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: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -254.010404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.010404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.010404 (E_RNA) where: Base-Base interactions energy: -171.224 where: short stacking energy: -64.701 Base-Backbone interact. energy: -0.335 local terms energy: -82.451154 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -15.215 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: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -241.332244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.332244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.332244 (E_RNA) where: Base-Base interactions energy: -149.677 where: short stacking energy: -66.668 Base-Backbone interact. energy: -1.049 local terms energy: -90.606172 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -240.975805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.975805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.975805 (E_RNA) where: Base-Base interactions energy: -160.828 where: short stacking energy: -57.962 Base-Backbone interact. energy: -0.683 local terms energy: -79.464578 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -13.239 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: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -229.884322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.884322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.884322 (E_RNA) where: Base-Base interactions energy: -152.735 where: short stacking energy: -76.018 Base-Backbone interact. energy: -0.032 local terms energy: -77.116942 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -208.517543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.517543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.517543 (E_RNA) where: Base-Base interactions energy: -126.501 where: short stacking energy: -59.282 Base-Backbone interact. energy: -0.643 local terms energy: -81.372802 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -14.113 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: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -125.443666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.443666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.443666 (E_RNA) where: Base-Base interactions energy: -53.265 where: short stacking energy: -37.879 Base-Backbone interact. energy: -0.244 local terms energy: -71.935133 where: bonds (distance) C4'-P energy: -10.627 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -11.973 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: 394 Temperature: 1.200000 Total energy: -134.143394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.143394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.143394 (E_RNA) where: Base-Base interactions energy: -80.877 where: short stacking energy: -43.967 Base-Backbone interact. energy: 0.612 local terms energy: -53.877988 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -86.123287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.123287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.123287 (E_RNA) where: Base-Base interactions energy: -26.468 where: short stacking energy: -26.041 Base-Backbone interact. energy: -0.043 local terms energy: -59.612155 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: 0.601 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: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -86.094269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.094269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.094269 (E_RNA) where: Base-Base interactions energy: -35.068 where: short stacking energy: -29.247 Base-Backbone interact. energy: -0.258 local terms energy: -50.767957 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -0.886 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: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -111.555941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.555941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.555941 (E_RNA) where: Base-Base interactions energy: -48.501 where: short stacking energy: -24.359 Base-Backbone interact. energy: 0.567 local terms energy: -63.621385 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -13.553 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: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -263.203429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.203429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.203429 (E_RNA) where: Base-Base interactions energy: -173.504 where: short stacking energy: -82.718 Base-Backbone interact. energy: -0.013 local terms energy: -89.685625 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -22.715 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: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -264.929323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.929323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.929323 (E_RNA) where: Base-Base interactions energy: -173.988 where: short stacking energy: -76.556 Base-Backbone interact. energy: -0.039 local terms energy: -90.902498 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -20.394 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: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -242.078566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.078566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.078566 (E_RNA) where: Base-Base interactions energy: -158.023 where: short stacking energy: -63.616 Base-Backbone interact. energy: -0.481 local terms energy: -83.575079 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -19.459 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: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -241.251407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.251407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.251407 (E_RNA) where: Base-Base interactions energy: -155.424 where: short stacking energy: -67.756 Base-Backbone interact. energy: -0.012 local terms energy: -85.815271 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -16.122 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: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -174.305176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.305176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.305176 (E_RNA) where: Base-Base interactions energy: -104.866 where: short stacking energy: -36.711 Base-Backbone interact. energy: -0.741 local terms energy: -68.698188 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -149.680863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.680863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.680863 (E_RNA) where: Base-Base interactions energy: -82.055 where: short stacking energy: -48.404 Base-Backbone interact. energy: -0.081 local terms energy: -67.544854 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -8.690 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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -104.825916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.825916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.825916 (E_RNA) where: Base-Base interactions energy: -44.586 where: short stacking energy: -28.565 Base-Backbone interact. energy: -0.454 local terms energy: -59.785260 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -5.482 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: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -91.652297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.652297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.652297 (E_RNA) where: Base-Base interactions energy: -31.444 where: short stacking energy: -28.932 Base-Backbone interact. energy: -0.227 local terms energy: -59.981089 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -3.316 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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -102.717189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.717189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.717189 (E_RNA) where: Base-Base interactions energy: -47.624 where: short stacking energy: -17.520 Base-Backbone interact. energy: -0.602 local terms energy: -54.490777 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -11.745 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -88.435917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.435917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.435917 (E_RNA) where: Base-Base interactions energy: -24.834 where: short stacking energy: -13.295 Base-Backbone interact. energy: 0.278 local terms energy: -63.879630 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -2.788 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: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -269.126654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.126654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.126654 (E_RNA) where: Base-Base interactions energy: -173.934 where: short stacking energy: -85.696 Base-Backbone interact. energy: -0.006 local terms energy: -95.186519 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -251.852237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.852237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.852237 (E_RNA) where: Base-Base interactions energy: -169.277 where: short stacking energy: -76.729 Base-Backbone interact. energy: -0.085 local terms energy: -82.490290 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -22.823 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: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -238.544207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.544207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.544207 (E_RNA) where: Base-Base interactions energy: -151.491 where: short stacking energy: -69.837 Base-Backbone interact. energy: -0.021 local terms energy: -87.031975 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -20.891 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: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -259.239236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.239236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.239236 (E_RNA) where: Base-Base interactions energy: -169.723 where: short stacking energy: -69.854 Base-Backbone interact. energy: -0.305 local terms energy: -89.211639 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -185.265138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.265138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.265138 (E_RNA) where: Base-Base interactions energy: -119.003 where: short stacking energy: -51.988 Base-Backbone interact. energy: 1.890 local terms energy: -68.152256 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -4.110 tors. eta vs tors. theta energy: -12.502 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: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -140.670551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.670551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.670551 (E_RNA) where: Base-Base interactions energy: -79.702 where: short stacking energy: -40.751 Base-Backbone interact. energy: -0.216 local terms energy: -60.751973 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: 0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -102.642034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.642034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.642034 (E_RNA) where: Base-Base interactions energy: -47.354 where: short stacking energy: -42.940 Base-Backbone interact. energy: -0.811 local terms energy: -54.477174 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -0.699 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: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -92.953055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.953055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.953055 (E_RNA) where: Base-Base interactions energy: -28.636 where: short stacking energy: -28.636 Base-Backbone interact. energy: -0.068 local terms energy: -64.248953 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -115.693163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.693163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.693163 (E_RNA) where: Base-Base interactions energy: -48.003 where: short stacking energy: -31.570 Base-Backbone interact. energy: -0.006 local terms energy: -67.684790 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -4.434 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: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -96.371467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.371467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.371467 (E_RNA) where: Base-Base interactions energy: -27.655 where: short stacking energy: -24.211 Base-Backbone interact. energy: -0.031 local terms energy: -68.685594 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -265.286542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.286542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.286542 (E_RNA) where: Base-Base interactions energy: -171.177 where: short stacking energy: -77.214 Base-Backbone interact. energy: -0.008 local terms energy: -94.100911 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -23.820 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: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -258.753782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.753782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.753782 (E_RNA) where: Base-Base interactions energy: -173.597 where: short stacking energy: -76.045 Base-Backbone interact. energy: -0.082 local terms energy: -85.074570 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -20.082 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: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -249.708451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.708451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.708451 (E_RNA) where: Base-Base interactions energy: -168.214 where: short stacking energy: -69.426 Base-Backbone interact. energy: 0.422 local terms energy: -81.917414 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -20.635 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: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -244.445662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.445662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.445662 (E_RNA) where: Base-Base interactions energy: -159.273 where: short stacking energy: -67.124 Base-Backbone interact. energy: -0.497 local terms energy: -84.676182 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -23.120 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: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -199.467603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.467603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.467603 (E_RNA) where: Base-Base interactions energy: -130.217 where: short stacking energy: -58.708 Base-Backbone interact. energy: -0.103 local terms energy: -69.147849 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -10.277 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: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -138.038109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.038109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.038109 (E_RNA) where: Base-Base interactions energy: -68.478 where: short stacking energy: -38.009 Base-Backbone interact. energy: -0.606 local terms energy: -68.953726 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -10.007 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: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -107.232570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.232570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.232570 (E_RNA) where: Base-Base interactions energy: -38.150 where: short stacking energy: -29.137 Base-Backbone interact. energy: -0.838 local terms energy: -68.244546 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -4.429 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: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -105.603116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.603116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.603116 (E_RNA) where: Base-Base interactions energy: -51.064 where: short stacking energy: -33.750 Base-Backbone interact. energy: -0.131 local terms energy: -54.408085 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -9.082 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -2.281 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: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -94.273950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.273950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.273950 (E_RNA) where: Base-Base interactions energy: -37.149 where: short stacking energy: -18.146 Base-Backbone interact. energy: 0.007 local terms energy: -57.131646 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: 5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -105.658706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.658706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.658706 (E_RNA) where: Base-Base interactions energy: -54.576 where: short stacking energy: -29.022 Base-Backbone interact. energy: 1.630 local terms energy: -52.712789 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -1.045 tors. eta vs tors. theta energy: -1.050 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: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -259.605928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.605928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.605928 (E_RNA) where: Base-Base interactions energy: -165.626 where: short stacking energy: -74.055 Base-Backbone interact. energy: -0.012 local terms energy: -93.968184 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -24.131 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: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -244.233665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.233665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.233665 (E_RNA) where: Base-Base interactions energy: -156.534 where: short stacking energy: -75.964 Base-Backbone interact. energy: -0.041 local terms energy: -87.658629 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -20.222 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -249.195300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.195300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.195300 (E_RNA) where: Base-Base interactions energy: -168.264 where: short stacking energy: -73.944 Base-Backbone interact. energy: -0.023 local terms energy: -80.908924 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -237.910748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.910748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.910748 (E_RNA) where: Base-Base interactions energy: -151.698 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.042 local terms energy: -86.170597 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -205.149140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.149140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.149140 (E_RNA) where: Base-Base interactions energy: -123.507 where: short stacking energy: -61.986 Base-Backbone interact. energy: -0.590 local terms energy: -81.052396 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -16.508 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: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -101.284092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.284092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.284092 (E_RNA) where: Base-Base interactions energy: -36.716 where: short stacking energy: -29.988 Base-Backbone interact. energy: 0.202 local terms energy: -64.770037 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -7.018 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: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -109.131304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.131304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.131304 (E_RNA) where: Base-Base interactions energy: -43.323 where: short stacking energy: -37.670 Base-Backbone interact. energy: -0.020 local terms energy: -65.788540 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -116.835477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.835477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.835477 (E_RNA) where: Base-Base interactions energy: -51.314 where: short stacking energy: -39.290 Base-Backbone interact. energy: 0.022 local terms energy: -65.544405 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -9.562 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: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -100.992233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.992233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.992233 (E_RNA) where: Base-Base interactions energy: -39.556 where: short stacking energy: -38.873 Base-Backbone interact. energy: -0.092 local terms energy: -61.343536 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -8.990 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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -86.754738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.754738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.754738 (E_RNA) where: Base-Base interactions energy: -33.033 where: short stacking energy: -24.124 Base-Backbone interact. energy: 1.115 local terms energy: -54.836506 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: 3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -272.402725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.402725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.402725 (E_RNA) where: Base-Base interactions energy: -180.277 where: short stacking energy: -79.119 Base-Backbone interact. energy: -0.004 local terms energy: -92.120965 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -244.120500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.120500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.120500 (E_RNA) where: Base-Base interactions energy: -167.210 where: short stacking energy: -73.547 Base-Backbone interact. energy: -0.328 local terms energy: -76.582948 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -20.586 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: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -234.387353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.387353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.387353 (E_RNA) where: Base-Base interactions energy: -148.221 where: short stacking energy: -66.796 Base-Backbone interact. energy: -0.083 local terms energy: -86.084192 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -20.115 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -251.638887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.638887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.638887 (E_RNA) where: Base-Base interactions energy: -167.469 where: short stacking energy: -77.199 Base-Backbone interact. energy: -0.023 local terms energy: -84.146485 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -21.930 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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -206.334265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.334265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.334265 (E_RNA) where: Base-Base interactions energy: -129.794 where: short stacking energy: -45.369 Base-Backbone interact. energy: -0.247 local terms energy: -76.293205 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -14.863 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: 399 Temperature: 1.150000 Total energy: -116.341142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.341142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.341142 (E_RNA) where: Base-Base interactions energy: -50.826 where: short stacking energy: -36.420 Base-Backbone interact. energy: -0.296 local terms energy: -65.218711 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -102.045817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.045817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.045817 (E_RNA) where: Base-Base interactions energy: -38.840 where: short stacking energy: -26.632 Base-Backbone interact. energy: 0.573 local terms energy: -63.779035 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -2.116 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: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -99.617405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.617405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.617405 (E_RNA) where: Base-Base interactions energy: -34.103 where: short stacking energy: -33.191 Base-Backbone interact. energy: -0.209 local terms energy: -65.304946 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -10.321 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -98.675998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.675998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.675998 (E_RNA) where: Base-Base interactions energy: -39.317 where: short stacking energy: -28.498 Base-Backbone interact. energy: 0.199 local terms energy: -59.557973 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -2.963 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: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -87.909064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.909064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.909064 (E_RNA) where: Base-Base interactions energy: -25.862 where: short stacking energy: -23.525 Base-Backbone interact. energy: -1.080 local terms energy: -60.967346 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: 3.602 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: 400 Temperature: 0.900000 Total energy: -255.230004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.230004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.230004 (E_RNA) where: Base-Base interactions energy: -160.410 where: short stacking energy: -75.274 Base-Backbone interact. energy: -0.023 local terms energy: -94.796234 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -23.649 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: 400 Temperature: 0.950000 Total energy: -249.895859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.895859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.895859 (E_RNA) where: Base-Base interactions energy: -164.575 where: short stacking energy: -76.747 Base-Backbone interact. energy: -0.444 local terms energy: -84.877529 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -21.274 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: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -243.015144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.015144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.015144 (E_RNA) where: Base-Base interactions energy: -153.395 where: short stacking energy: -66.386 Base-Backbone interact. energy: -0.186 local terms energy: -89.433980 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -14.829 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: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -230.562934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.562934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.562934 (E_RNA) where: Base-Base interactions energy: -143.211 where: short stacking energy: -66.980 Base-Backbone interact. energy: -0.153 local terms energy: -87.199195 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -20.719 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: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -204.744656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.744656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.744656 (E_RNA) where: Base-Base interactions energy: -129.831 where: short stacking energy: -49.278 Base-Backbone interact. energy: -1.208 local terms energy: -73.705245 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -7.018 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: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -117.890150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.890150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.890150 (E_RNA) where: Base-Base interactions energy: -49.023 where: short stacking energy: -48.033 Base-Backbone interact. energy: -0.316 local terms energy: -68.551466 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -13.640 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: 400 Temperature: 1.200000 Total energy: -104.336154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.336154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.336154 (E_RNA) where: Base-Base interactions energy: -39.545 where: short stacking energy: -37.870 Base-Backbone interact. energy: -1.057 local terms energy: -63.733985 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -9.567 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: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -91.901451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.901451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.901451 (E_RNA) where: Base-Base interactions energy: -35.711 where: short stacking energy: -28.488 Base-Backbone interact. energy: -0.766 local terms energy: -55.424719 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -9.540 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: 5.440 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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -102.381476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.381476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.381476 (E_RNA) where: Base-Base interactions energy: -40.336 where: short stacking energy: -34.352 Base-Backbone interact. energy: -0.368 local terms energy: -61.677788 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -5.853 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -83.806980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.806980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.806980 (E_RNA) where: Base-Base interactions energy: -42.371 where: short stacking energy: -17.534 Base-Backbone interact. energy: -0.325 local terms energy: -41.111160 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: 5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -254.558753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.558753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.558753 (E_RNA) where: Base-Base interactions energy: -153.299 where: short stacking energy: -80.838 Base-Backbone interact. energy: -0.638 local terms energy: -100.621525 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -260.800013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.800013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.800013 (E_RNA) where: Base-Base interactions energy: -175.021 where: short stacking energy: -80.393 Base-Backbone interact. energy: -0.511 local terms energy: -85.268029 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -247.645849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.645849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.645849 (E_RNA) where: Base-Base interactions energy: -167.266 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.434 local terms energy: -79.946383 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -20.010 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: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -232.708369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.708369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.708369 (E_RNA) where: Base-Base interactions energy: -154.695 where: short stacking energy: -55.377 Base-Backbone interact. energy: 0.194 local terms energy: -78.207748 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -11.072 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: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -198.908317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.908317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.908317 (E_RNA) where: Base-Base interactions energy: -116.533 where: short stacking energy: -61.362 Base-Backbone interact. energy: -0.124 local terms energy: -82.250788 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -10.542 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: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -118.326752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.326752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.326752 (E_RNA) where: Base-Base interactions energy: -53.347 where: short stacking energy: -36.098 Base-Backbone interact. energy: -0.330 local terms energy: -64.650146 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -3.011 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -107.460671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.460671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.460671 (E_RNA) where: Base-Base interactions energy: -41.888 where: short stacking energy: -41.563 Base-Backbone interact. energy: -0.024 local terms energy: -65.549266 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -7.491 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: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -123.377020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.377020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.377020 (E_RNA) where: Base-Base interactions energy: -67.641 where: short stacking energy: -37.581 Base-Backbone interact. energy: -0.025 local terms energy: -55.711196 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -0.955 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: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -88.771887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.771887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.771887 (E_RNA) where: Base-Base interactions energy: -29.031 where: short stacking energy: -27.103 Base-Backbone interact. energy: -0.207 local terms energy: -59.533686 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -11.231 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -11.420 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -84.410335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.410335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.410335 (E_RNA) where: Base-Base interactions energy: -24.174 where: short stacking energy: -23.154 Base-Backbone interact. energy: -0.190 local terms energy: -60.046742 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -2.232 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: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -261.204105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.204105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.204105 (E_RNA) where: Base-Base interactions energy: -166.290 where: short stacking energy: -77.768 Base-Backbone interact. energy: -0.926 local terms energy: -93.988523 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -24.004 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: 402 Temperature: 0.950000 Total energy: -246.332026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.332026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.332026 (E_RNA) where: Base-Base interactions energy: -160.250 where: short stacking energy: -76.277 Base-Backbone interact. energy: -0.025 local terms energy: -86.057044 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -252.440254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.440254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.440254 (E_RNA) where: Base-Base interactions energy: -170.113 where: short stacking energy: -63.060 Base-Backbone interact. energy: -1.118 local terms energy: -81.209318 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -19.026 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: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -237.676092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.676092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.676092 (E_RNA) where: Base-Base interactions energy: -152.592 where: short stacking energy: -68.899 Base-Backbone interact. energy: -0.017 local terms energy: -85.067029 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -229.333995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.333995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.333995 (E_RNA) where: Base-Base interactions energy: -152.495 where: short stacking energy: -71.542 Base-Backbone interact. energy: -0.308 local terms energy: -76.530927 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -107.577702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.577702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.577702 (E_RNA) where: Base-Base interactions energy: -41.727 where: short stacking energy: -33.363 Base-Backbone interact. energy: -0.050 local terms energy: -65.800828 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -5.247 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: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -107.364405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.364405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.364405 (E_RNA) where: Base-Base interactions energy: -41.801 where: short stacking energy: -39.444 Base-Backbone interact. energy: -0.063 local terms energy: -65.500148 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -98.179043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.179043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.179043 (E_RNA) where: Base-Base interactions energy: -41.195 where: short stacking energy: -29.671 Base-Backbone interact. energy: -0.829 local terms energy: -56.155012 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -2.818 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: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -86.072099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.072099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.072099 (E_RNA) where: Base-Base interactions energy: -34.168 where: short stacking energy: -21.283 Base-Backbone interact. energy: 0.876 local terms energy: -52.780529 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: 2.693 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -90.363318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.363318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.363318 (E_RNA) where: Base-Base interactions energy: -44.785 where: short stacking energy: -30.573 Base-Backbone interact. energy: 0.330 local terms energy: -45.908965 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -4.388 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -262.916832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.916832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.916832 (E_RNA) where: Base-Base interactions energy: -169.771 where: short stacking energy: -74.337 Base-Backbone interact. energy: -0.993 local terms energy: -92.152447 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -20.394 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -267.319020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.319020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.319020 (E_RNA) where: Base-Base interactions energy: -176.907 where: short stacking energy: -72.812 Base-Backbone interact. energy: -0.628 local terms energy: -89.783595 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -23.852 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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -242.644022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.644022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.644022 (E_RNA) where: Base-Base interactions energy: -158.318 where: short stacking energy: -71.649 Base-Backbone interact. energy: -0.022 local terms energy: -84.304188 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -16.928 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: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -228.043776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.043776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.043776 (E_RNA) where: Base-Base interactions energy: -142.656 where: short stacking energy: -66.447 Base-Backbone interact. energy: -0.015 local terms energy: -85.372162 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -19.181 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: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -234.860331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.860331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.860331 (E_RNA) where: Base-Base interactions energy: -154.858 where: short stacking energy: -69.373 Base-Backbone interact. energy: -0.014 local terms energy: -79.987610 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -5.186 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: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -116.201953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.201953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.201953 (E_RNA) where: Base-Base interactions energy: -46.638 where: short stacking energy: -42.700 Base-Backbone interact. energy: -0.016 local terms energy: -69.547903 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -10.692 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: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -97.242843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.242843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.242843 (E_RNA) where: Base-Base interactions energy: -43.427 where: short stacking energy: -40.137 Base-Backbone interact. energy: 0.032 local terms energy: -53.848325 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -2.070 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: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -101.231326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.231326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.231326 (E_RNA) where: Base-Base interactions energy: -40.525 where: short stacking energy: -32.447 Base-Backbone interact. energy: -0.286 local terms energy: -60.420239 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -5.799 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -92.079959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.079959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.079959 (E_RNA) where: Base-Base interactions energy: -38.425 where: short stacking energy: -25.029 Base-Backbone interact. energy: -1.825 local terms energy: -51.830379 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: 4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -91.725727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.725727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.725727 (E_RNA) where: Base-Base interactions energy: -31.338 where: short stacking energy: -28.751 Base-Backbone interact. energy: -0.136 local terms energy: -60.251740 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -268.448661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.448661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.448661 (E_RNA) where: Base-Base interactions energy: -179.433 where: short stacking energy: -78.755 Base-Backbone interact. energy: 0.157 local terms energy: -89.173261 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -20.811 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: 404 Temperature: 0.950000 Total energy: -254.810982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.810982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.810982 (E_RNA) where: Base-Base interactions energy: -168.244 where: short stacking energy: -81.916 Base-Backbone interact. energy: -1.270 local terms energy: -85.297160 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -244.320275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.320275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.320275 (E_RNA) where: Base-Base interactions energy: -165.457 where: short stacking energy: -74.291 Base-Backbone interact. energy: -0.093 local terms energy: -78.770794 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -16.501 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: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -211.854057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.854057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.854057 (E_RNA) where: Base-Base interactions energy: -143.953 where: short stacking energy: -63.856 Base-Backbone interact. energy: -0.125 local terms energy: -67.775644 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -12.524 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: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -242.042914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.042914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.042914 (E_RNA) where: Base-Base interactions energy: -163.423 where: short stacking energy: -71.505 Base-Backbone interact. energy: -0.488 local terms energy: -78.132222 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -17.661 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: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -112.797466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.797466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.797466 (E_RNA) where: Base-Base interactions energy: -49.668 where: short stacking energy: -40.726 Base-Backbone interact. energy: -0.142 local terms energy: -62.987663 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -6.246 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: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -116.728514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.728514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.728514 (E_RNA) where: Base-Base interactions energy: -49.484 where: short stacking energy: -29.076 Base-Backbone interact. energy: -0.057 local terms energy: -67.188035 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -15.602 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: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -98.873724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.873724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.873724 (E_RNA) where: Base-Base interactions energy: -33.755 where: short stacking energy: -32.732 Base-Backbone interact. energy: -0.140 local terms energy: -64.978585 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -2.252 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: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -97.200956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.200956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.200956 (E_RNA) where: Base-Base interactions energy: -34.413 where: short stacking energy: -34.003 Base-Backbone interact. energy: -0.068 local terms energy: -62.719381 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -2.391 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: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -84.488474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.488474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.488474 (E_RNA) where: Base-Base interactions energy: -31.074 where: short stacking energy: -31.672 Base-Backbone interact. energy: 1.958 local terms energy: -55.372114 where: bonds (distance) C4'-P energy: -8.469 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -2.862 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: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -275.275739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.275739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.275739 (E_RNA) where: Base-Base interactions energy: -174.780 where: short stacking energy: -82.934 Base-Backbone interact. energy: -0.688 local terms energy: -99.808181 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -24.897 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: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -249.464072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.464072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.464072 (E_RNA) where: Base-Base interactions energy: -162.016 where: short stacking energy: -74.991 Base-Backbone interact. energy: 0.787 local terms energy: -88.234758 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -16.458 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: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -240.370336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.370336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.370336 (E_RNA) where: Base-Base interactions energy: -152.971 where: short stacking energy: -70.912 Base-Backbone interact. energy: -0.011 local terms energy: -87.387633 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -22.819 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: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -240.774946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.774946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.774946 (E_RNA) where: Base-Base interactions energy: -159.290 where: short stacking energy: -70.872 Base-Backbone interact. energy: -0.244 local terms energy: -81.240664 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -243.124699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.124699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.124699 (E_RNA) where: Base-Base interactions energy: -155.393 where: short stacking energy: -76.368 Base-Backbone interact. energy: 1.668 local terms energy: -89.399965 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -22.179 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: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -111.521599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.521599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.521599 (E_RNA) where: Base-Base interactions energy: -51.006 where: short stacking energy: -26.361 Base-Backbone interact. energy: -1.302 local terms energy: -59.214019 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -104.573179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.573179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.573179 (E_RNA) where: Base-Base interactions energy: -43.036 where: short stacking energy: -23.640 Base-Backbone interact. energy: -0.997 local terms energy: -60.540849 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -5.043 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: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -110.593579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.593579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.593579 (E_RNA) where: Base-Base interactions energy: -50.061 where: short stacking energy: -34.352 Base-Backbone interact. energy: -0.748 local terms energy: -59.784313 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -84.024522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.024522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.024522 (E_RNA) where: Base-Base interactions energy: -25.777 where: short stacking energy: -21.166 Base-Backbone interact. energy: 0.235 local terms energy: -58.482669 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -7.600 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: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -98.032067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.032067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.032067 (E_RNA) where: Base-Base interactions energy: -30.429 where: short stacking energy: -28.838 Base-Backbone interact. energy: -0.492 local terms energy: -67.110743 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -8.837 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: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -273.091815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.091815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.091815 (E_RNA) where: Base-Base interactions energy: -177.995 where: short stacking energy: -77.833 Base-Backbone interact. energy: -0.358 local terms energy: -94.738960 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -22.484 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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -235.514354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.514354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.514354 (E_RNA) where: Base-Base interactions energy: -156.247 where: short stacking energy: -73.672 Base-Backbone interact. energy: -0.130 local terms energy: -79.137890 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -228.568519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.568519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.568519 (E_RNA) where: Base-Base interactions energy: -152.114 where: short stacking energy: -70.603 Base-Backbone interact. energy: -0.016 local terms energy: -76.439080 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -210.573680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.573680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.573680 (E_RNA) where: Base-Base interactions energy: -134.647 where: short stacking energy: -62.105 Base-Backbone interact. energy: -0.232 local terms energy: -75.695267 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -16.392 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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -227.838841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.838841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.838841 (E_RNA) where: Base-Base interactions energy: -155.573 where: short stacking energy: -61.674 Base-Backbone interact. energy: -0.048 local terms energy: -72.218199 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -108.824004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.824004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.824004 (E_RNA) where: Base-Base interactions energy: -36.372 where: short stacking energy: -35.837 Base-Backbone interact. energy: -0.364 local terms energy: -72.087855 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -13.017 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: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -98.132138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.132138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.132138 (E_RNA) where: Base-Base interactions energy: -34.917 where: short stacking energy: -26.944 Base-Backbone interact. energy: -0.113 local terms energy: -63.102224 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -1.332 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: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -106.345071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.345071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.345071 (E_RNA) where: Base-Base interactions energy: -48.918 where: short stacking energy: -41.070 Base-Backbone interact. energy: -0.090 local terms energy: -57.336716 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -9.913 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: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -79.858346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.858346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.858346 (E_RNA) where: Base-Base interactions energy: -26.516 where: short stacking energy: -22.540 Base-Backbone interact. energy: -0.173 local terms energy: -53.169030 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: 2.994 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: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -111.548790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.548790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.548790 (E_RNA) where: Base-Base interactions energy: -48.370 where: short stacking energy: -41.878 Base-Backbone interact. energy: -0.311 local terms energy: -62.868168 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -14.236 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: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -274.151390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.151390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.151390 (E_RNA) where: Base-Base interactions energy: -185.482 where: short stacking energy: -86.106 Base-Backbone interact. energy: 0.163 local terms energy: -88.832103 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -24.029 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: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -250.029984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.029984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.029984 (E_RNA) where: Base-Base interactions energy: -161.617 where: short stacking energy: -78.133 Base-Backbone interact. energy: 1.809 local terms energy: -90.222366 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -23.025 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: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -237.360532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.360532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.360532 (E_RNA) where: Base-Base interactions energy: -154.027 where: short stacking energy: -70.781 Base-Backbone interact. energy: -0.006 local terms energy: -83.327910 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -18.815 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: 407 Temperature: 1.050000 Total energy: -228.171506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.171506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.171506 (E_RNA) where: Base-Base interactions energy: -156.377 where: short stacking energy: -56.941 Base-Backbone interact. energy: -0.628 local terms energy: -71.166988 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -210.220076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.220076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.220076 (E_RNA) where: Base-Base interactions energy: -127.891 where: short stacking energy: -51.905 Base-Backbone interact. energy: -0.348 local terms energy: -81.981266 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -16.827 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: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -116.131749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.131749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.131749 (E_RNA) where: Base-Base interactions energy: -49.860 where: short stacking energy: -37.984 Base-Backbone interact. energy: -0.010 local terms energy: -66.261466 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -113.755478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.755478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.755478 (E_RNA) where: Base-Base interactions energy: -41.628 where: short stacking energy: -39.958 Base-Backbone interact. energy: -0.590 local terms energy: -71.536805 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -10.849 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: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -124.669906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.669906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.669906 (E_RNA) where: Base-Base interactions energy: -57.007 where: short stacking energy: -32.724 Base-Backbone interact. energy: -0.550 local terms energy: -67.113239 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -2.873 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: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -100.128675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.128675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.128675 (E_RNA) where: Base-Base interactions energy: -37.758 where: short stacking energy: -36.988 Base-Backbone interact. energy: -0.135 local terms energy: -62.235847 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -5.346 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: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -92.334688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.334688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.334688 (E_RNA) where: Base-Base interactions energy: -34.378 where: short stacking energy: -27.061 Base-Backbone interact. energy: -0.019 local terms energy: -57.937278 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -3.684 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: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -265.833872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.833872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.833872 (E_RNA) where: Base-Base interactions energy: -183.069 where: short stacking energy: -76.366 Base-Backbone interact. energy: -0.063 local terms energy: -82.702074 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -17.451 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: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -263.065025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.065025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.065025 (E_RNA) where: Base-Base interactions energy: -173.083 where: short stacking energy: -75.993 Base-Backbone interact. energy: -0.809 local terms energy: -89.173428 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -24.506 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -240.959910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.959910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.959910 (E_RNA) where: Base-Base interactions energy: -164.432 where: short stacking energy: -76.367 Base-Backbone interact. energy: 2.158 local terms energy: -78.686369 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -21.045 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: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -208.112648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.112648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.112648 (E_RNA) where: Base-Base interactions energy: -137.314 where: short stacking energy: -60.426 Base-Backbone interact. energy: -0.007 local terms energy: -70.792353 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -207.380472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.380472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.380472 (E_RNA) where: Base-Base interactions energy: -133.440 where: short stacking energy: -59.999 Base-Backbone interact. energy: 0.644 local terms energy: -74.584039 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -14.138 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: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -113.265371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.265371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.265371 (E_RNA) where: Base-Base interactions energy: -50.703 where: short stacking energy: -45.108 Base-Backbone interact. energy: -1.128 local terms energy: -61.434149 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -8.420 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: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -103.216781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.216781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.216781 (E_RNA) where: Base-Base interactions energy: -47.975 where: short stacking energy: -34.015 Base-Backbone interact. energy: 1.868 local terms energy: -57.109725 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -3.267 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: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -99.342033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.342033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.342033 (E_RNA) where: Base-Base interactions energy: -36.709 where: short stacking energy: -35.223 Base-Backbone interact. energy: -0.235 local terms energy: -62.398911 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -1.251 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: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -104.172227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.172227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.172227 (E_RNA) where: Base-Base interactions energy: -39.131 where: short stacking energy: -38.847 Base-Backbone interact. energy: -0.030 local terms energy: -65.011883 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -82.103177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.103177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.103177 (E_RNA) where: Base-Base interactions energy: -22.661 where: short stacking energy: -22.661 Base-Backbone interact. energy: -0.345 local terms energy: -59.096484 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: 5.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -265.119011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.119011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.119011 (E_RNA) where: Base-Base interactions energy: -180.040 where: short stacking energy: -81.678 Base-Backbone interact. energy: -0.033 local terms energy: -85.046873 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -19.854 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -257.835944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.835944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.835944 (E_RNA) where: Base-Base interactions energy: -171.395 where: short stacking energy: -77.623 Base-Backbone interact. energy: -0.115 local terms energy: -86.325636 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -10.233 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -267.040698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.040698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.040698 (E_RNA) where: Base-Base interactions energy: -179.732 where: short stacking energy: -86.579 Base-Backbone interact. energy: -0.950 local terms energy: -86.359217 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -22.142 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: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -218.843934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.843934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.843934 (E_RNA) where: Base-Base interactions energy: -138.892 where: short stacking energy: -70.960 Base-Backbone interact. energy: -0.089 local terms energy: -79.862141 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -19.292 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: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -210.888983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.888983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.888983 (E_RNA) where: Base-Base interactions energy: -126.929 where: short stacking energy: -72.304 Base-Backbone interact. energy: -0.008 local terms energy: -83.951462 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -9.191 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -22.139 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: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -158.487099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.487099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.487099 (E_RNA) where: Base-Base interactions energy: -85.546 where: short stacking energy: -57.316 Base-Backbone interact. energy: 0.123 local terms energy: -73.064341 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -13.110 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: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -111.980583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.980583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.980583 (E_RNA) where: Base-Base interactions energy: -49.005 where: short stacking energy: -33.807 Base-Backbone interact. energy: -0.087 local terms energy: -62.888500 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -106.689180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.689180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.689180 (E_RNA) where: Base-Base interactions energy: -41.308 where: short stacking energy: -23.503 Base-Backbone interact. energy: -0.964 local terms energy: -64.417494 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: 3.223 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: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -128.739870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.739870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.739870 (E_RNA) where: Base-Base interactions energy: -68.963 where: short stacking energy: -34.930 Base-Backbone interact. energy: 1.187 local terms energy: -60.963241 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -7.484 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: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -86.357417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.357417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.357417 (E_RNA) where: Base-Base interactions energy: -19.176 where: short stacking energy: -7.509 Base-Backbone interact. energy: 0.672 local terms energy: -67.853182 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: 1.594 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: 410 Temperature: 0.900000 Total energy: -252.638295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.638295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.638295 (E_RNA) where: Base-Base interactions energy: -161.022 where: short stacking energy: -82.867 Base-Backbone interact. energy: 1.256 local terms energy: -92.872509 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -20.351 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: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -250.837152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.837152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.837152 (E_RNA) where: Base-Base interactions energy: -168.304 where: short stacking energy: -67.639 Base-Backbone interact. energy: -0.044 local terms energy: -82.488895 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -220.371137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.371137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.371137 (E_RNA) where: Base-Base interactions energy: -131.124 where: short stacking energy: -68.172 Base-Backbone interact. energy: -0.125 local terms energy: -89.121584 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -20.044 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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -243.442313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.442313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.442313 (E_RNA) where: Base-Base interactions energy: -162.001 where: short stacking energy: -75.913 Base-Backbone interact. energy: -0.187 local terms energy: -81.254683 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -19.385 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -221.769354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.769354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.769354 (E_RNA) where: Base-Base interactions energy: -145.884 where: short stacking energy: -75.054 Base-Backbone interact. energy: 0.282 local terms energy: -76.167370 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -21.466 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: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -121.530296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.530296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.530296 (E_RNA) where: Base-Base interactions energy: -57.919 where: short stacking energy: -45.124 Base-Backbone interact. energy: -0.067 local terms energy: -63.544884 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -11.533 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: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -114.221732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.221732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.221732 (E_RNA) where: Base-Base interactions energy: -53.401 where: short stacking energy: -17.670 Base-Backbone interact. energy: -0.347 local terms energy: -60.473526 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -8.092 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: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -95.379867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.379867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.379867 (E_RNA) where: Base-Base interactions energy: -35.226 where: short stacking energy: -26.513 Base-Backbone interact. energy: 0.138 local terms energy: -60.292201 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -12.997 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: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -104.264798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.264798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.264798 (E_RNA) where: Base-Base interactions energy: -39.622 where: short stacking energy: -34.686 Base-Backbone interact. energy: 1.300 local terms energy: -65.942717 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -84.938124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.938124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.938124 (E_RNA) where: Base-Base interactions energy: -29.273 where: short stacking energy: -24.674 Base-Backbone interact. energy: -0.797 local terms energy: -54.868182 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -2.416 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: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -262.722280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.722280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.722280 (E_RNA) where: Base-Base interactions energy: -168.976 where: short stacking energy: -83.896 Base-Backbone interact. energy: -0.880 local terms energy: -92.866670 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -26.504 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: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -253.753816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.753816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.753816 (E_RNA) where: Base-Base interactions energy: -161.690 where: short stacking energy: -77.213 Base-Backbone interact. energy: -0.100 local terms energy: -91.963904 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -216.182951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.182951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.182951 (E_RNA) where: Base-Base interactions energy: -133.766 where: short stacking energy: -70.610 Base-Backbone interact. energy: -0.213 local terms energy: -82.203780 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -15.495 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: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -242.404608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.404608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.404608 (E_RNA) where: Base-Base interactions energy: -156.349 where: short stacking energy: -70.056 Base-Backbone interact. energy: -0.111 local terms energy: -85.944500 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -19.306 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: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -250.985364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.985364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.985364 (E_RNA) where: Base-Base interactions energy: -160.993 where: short stacking energy: -70.477 Base-Backbone interact. energy: -0.410 local terms energy: -89.582612 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -22.174 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -132.303151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.303151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.303151 (E_RNA) where: Base-Base interactions energy: -69.167 where: short stacking energy: -33.241 Base-Backbone interact. energy: -0.292 local terms energy: -62.844346 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -8.454 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -121.289049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.289049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.289049 (E_RNA) where: Base-Base interactions energy: -42.490 where: short stacking energy: -32.703 Base-Backbone interact. energy: -0.493 local terms energy: -78.305506 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -13.527 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -111.391871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.391871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.391871 (E_RNA) where: Base-Base interactions energy: -48.810 where: short stacking energy: -39.624 Base-Backbone interact. energy: -0.312 local terms energy: -62.269776 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -5.362 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: 411 Temperature: 1.300000 Total energy: -87.956761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.956761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.956761 (E_RNA) where: Base-Base interactions energy: -35.738 where: short stacking energy: -28.586 Base-Backbone interact. energy: -0.946 local terms energy: -51.272728 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -9.822 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -100.619660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.619660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.619660 (E_RNA) where: Base-Base interactions energy: -40.285 where: short stacking energy: -38.683 Base-Backbone interact. energy: -0.307 local terms energy: -60.027936 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -4.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -265.942394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.942394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.942394 (E_RNA) where: Base-Base interactions energy: -174.459 where: short stacking energy: -83.473 Base-Backbone interact. energy: -0.043 local terms energy: -91.440761 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -22.858 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: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -253.931310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.931310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.931310 (E_RNA) where: Base-Base interactions energy: -164.643 where: short stacking energy: -72.650 Base-Backbone interact. energy: -0.131 local terms energy: -89.157330 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -260.416825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.416825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.416825 (E_RNA) where: Base-Base interactions energy: -170.160 where: short stacking energy: -77.809 Base-Backbone interact. energy: -0.604 local terms energy: -89.653183 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -21.708 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: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -223.219351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.219351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.219351 (E_RNA) where: Base-Base interactions energy: -135.746 where: short stacking energy: -71.972 Base-Backbone interact. energy: -0.104 local terms energy: -87.369527 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -20.157 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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -232.539427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.539427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.539427 (E_RNA) where: Base-Base interactions energy: -151.959 where: short stacking energy: -45.171 Base-Backbone interact. energy: -0.608 local terms energy: -79.972549 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -14.632 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: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -123.210425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.210425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.210425 (E_RNA) where: Base-Base interactions energy: -59.978 where: short stacking energy: -33.080 Base-Backbone interact. energy: -0.898 local terms energy: -62.333957 where: bonds (distance) C4'-P energy: -10.072 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -5.196 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: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -110.212413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.212413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.212413 (E_RNA) where: Base-Base interactions energy: -57.565 where: short stacking energy: -32.018 Base-Backbone interact. energy: -0.178 local terms energy: -52.469137 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: 2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -95.008961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.008961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.008961 (E_RNA) where: Base-Base interactions energy: -29.031 where: short stacking energy: -22.794 Base-Backbone interact. energy: -0.883 local terms energy: -65.094130 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -2.657 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: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -89.940139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.940139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.940139 (E_RNA) where: Base-Base interactions energy: -34.244 where: short stacking energy: -29.438 Base-Backbone interact. energy: -0.065 local terms energy: -55.630835 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -10.024 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: 0.722 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: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -77.942823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.942823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.942823 (E_RNA) where: Base-Base interactions energy: -27.234 where: short stacking energy: -24.206 Base-Backbone interact. energy: -0.389 local terms energy: -50.320578 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -0.210 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: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -247.381810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.381810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.381810 (E_RNA) where: Base-Base interactions energy: -159.559 where: short stacking energy: -76.927 Base-Backbone interact. energy: -0.043 local terms energy: -87.779629 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -20.742 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: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -257.236319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.236319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.236319 (E_RNA) where: Base-Base interactions energy: -166.248 where: short stacking energy: -71.952 Base-Backbone interact. energy: -0.219 local terms energy: -90.770266 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -17.126 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: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -240.201350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.201350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.201350 (E_RNA) where: Base-Base interactions energy: -153.937 where: short stacking energy: -77.182 Base-Backbone interact. energy: -0.532 local terms energy: -85.731688 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -230.536590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.536590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.536590 (E_RNA) where: Base-Base interactions energy: -142.608 where: short stacking energy: -60.600 Base-Backbone interact. energy: -0.076 local terms energy: -87.852418 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -18.660 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: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -223.887264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.887264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.887264 (E_RNA) where: Base-Base interactions energy: -142.896 where: short stacking energy: -65.149 Base-Backbone interact. energy: -0.652 local terms energy: -80.338831 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -21.698 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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -114.681964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.681964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.681964 (E_RNA) where: Base-Base interactions energy: -47.574 where: short stacking energy: -39.401 Base-Backbone interact. energy: 0.651 local terms energy: -67.758895 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -11.158 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: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -107.692197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.692197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.692197 (E_RNA) where: Base-Base interactions energy: -43.639 where: short stacking energy: -32.556 Base-Backbone interact. energy: -0.440 local terms energy: -63.613492 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -4.533 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: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -105.161246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.161246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.161246 (E_RNA) where: Base-Base interactions energy: -41.832 where: short stacking energy: -33.291 Base-Backbone interact. energy: -0.217 local terms energy: -63.111818 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -1.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -106.205710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.205710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.205710 (E_RNA) where: Base-Base interactions energy: -45.399 where: short stacking energy: -28.458 Base-Backbone interact. energy: -0.169 local terms energy: -60.637298 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -5.721 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -90.056306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.056306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.056306 (E_RNA) where: Base-Base interactions energy: -38.351 where: short stacking energy: -22.015 Base-Backbone interact. energy: 0.982 local terms energy: -52.687765 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -10.489 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: 1.881 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: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -271.848877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.848877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.848877 (E_RNA) where: Base-Base interactions energy: -178.222 where: short stacking energy: -81.499 Base-Backbone interact. energy: -0.103 local terms energy: -93.524439 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -260.422100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.422100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.422100 (E_RNA) where: Base-Base interactions energy: -165.549 where: short stacking energy: -79.166 Base-Backbone interact. energy: -0.336 local terms energy: -94.537104 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -23.464 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -238.230777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.230777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.230777 (E_RNA) where: Base-Base interactions energy: -151.232 where: short stacking energy: -71.249 Base-Backbone interact. energy: -0.109 local terms energy: -86.889830 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -14.725 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -246.889164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.889164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.889164 (E_RNA) where: Base-Base interactions energy: -156.220 where: short stacking energy: -78.163 Base-Backbone interact. energy: -0.392 local terms energy: -90.277018 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -23.421 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: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -188.631320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.631320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.631320 (E_RNA) where: Base-Base interactions energy: -112.026 where: short stacking energy: -55.682 Base-Backbone interact. energy: -1.164 local terms energy: -75.442162 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -9.425 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: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -108.183711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.183711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.183711 (E_RNA) where: Base-Base interactions energy: -48.250 where: short stacking energy: -43.096 Base-Backbone interact. energy: 1.584 local terms energy: -61.517791 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -4.489 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -105.755606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.755606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.755606 (E_RNA) where: Base-Base interactions energy: -50.960 where: short stacking energy: -39.082 Base-Backbone interact. energy: 0.861 local terms energy: -55.656128 where: bonds (distance) C4'-P energy: -9.754 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -83.373439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.373439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.373439 (E_RNA) where: Base-Base interactions energy: -26.659 where: short stacking energy: -23.672 Base-Backbone interact. energy: -1.814 local terms energy: -54.901147 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -10.150 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -95.009112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.009112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.009112 (E_RNA) where: Base-Base interactions energy: -32.575 where: short stacking energy: -32.004 Base-Backbone interact. energy: 5.810 local terms energy: -68.244156 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -2.807 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -91.316760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.316760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.316760 (E_RNA) where: Base-Base interactions energy: -32.230 where: short stacking energy: -32.150 Base-Backbone interact. energy: -0.684 local terms energy: -58.402846 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -8.410 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: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -269.661380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.661380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.661380 (E_RNA) where: Base-Base interactions energy: -183.049 where: short stacking energy: -82.223 Base-Backbone interact. energy: -0.039 local terms energy: -86.573280 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -255.313161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.313161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.313161 (E_RNA) where: Base-Base interactions energy: -171.956 where: short stacking energy: -69.766 Base-Backbone interact. energy: 0.138 local terms energy: -83.495108 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -19.915 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: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -239.605352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.605352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.605352 (E_RNA) where: Base-Base interactions energy: -157.858 where: short stacking energy: -79.933 Base-Backbone interact. energy: -0.593 local terms energy: -81.154710 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -20.901 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -238.899941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.899941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.899941 (E_RNA) where: Base-Base interactions energy: -165.490 where: short stacking energy: -69.342 Base-Backbone interact. energy: -0.283 local terms energy: -73.126568 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -15.556 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: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -197.362225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.362225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.362225 (E_RNA) where: Base-Base interactions energy: -111.819 where: short stacking energy: -55.664 Base-Backbone interact. energy: 0.041 local terms energy: -85.584216 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -17.868 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: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -105.884878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.884878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.884878 (E_RNA) where: Base-Base interactions energy: -42.010 where: short stacking energy: -39.740 Base-Backbone interact. energy: 1.766 local terms energy: -65.641450 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -109.527196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.527196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.527196 (E_RNA) where: Base-Base interactions energy: -41.756 where: short stacking energy: -40.473 Base-Backbone interact. energy: -1.597 local terms energy: -66.174859 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -98.028209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.028209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.028209 (E_RNA) where: Base-Base interactions energy: -39.892 where: short stacking energy: -36.489 Base-Backbone interact. energy: -0.168 local terms energy: -57.968033 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -6.785 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: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -93.820238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.820238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.820238 (E_RNA) where: Base-Base interactions energy: -30.757 where: short stacking energy: -28.314 Base-Backbone interact. energy: -0.337 local terms energy: -62.725888 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -82.557568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.557568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.557568 (E_RNA) where: Base-Base interactions energy: -27.893 where: short stacking energy: -23.645 Base-Backbone interact. energy: -0.331 local terms energy: -54.333510 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -12.073 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -5.034 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: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -266.357330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.357330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.357330 (E_RNA) where: Base-Base interactions energy: -171.257 where: short stacking energy: -78.900 Base-Backbone interact. energy: -0.274 local terms energy: -94.826206 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -25.171 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: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -246.263837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.263837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.263837 (E_RNA) where: Base-Base interactions energy: -163.846 where: short stacking energy: -67.668 Base-Backbone interact. energy: 0.510 local terms energy: -82.927663 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -18.195 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: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -235.719146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.719146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.719146 (E_RNA) where: Base-Base interactions energy: -151.816 where: short stacking energy: -74.685 Base-Backbone interact. energy: -0.213 local terms energy: -83.690714 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -17.748 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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -218.145242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.145242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.145242 (E_RNA) where: Base-Base interactions energy: -137.138 where: short stacking energy: -60.274 Base-Backbone interact. energy: -0.521 local terms energy: -80.486853 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -11.972 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: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -107.589975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.589975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.589975 (E_RNA) where: Base-Base interactions energy: -55.349 where: short stacking energy: -34.545 Base-Backbone interact. energy: 0.815 local terms energy: -53.055469 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -11.087 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: 2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -167.745215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.745215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.745215 (E_RNA) where: Base-Base interactions energy: -90.001 where: short stacking energy: -54.461 Base-Backbone interact. energy: -0.205 local terms energy: -77.538353 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -105.347380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.347380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.347380 (E_RNA) where: Base-Base interactions energy: -38.042 where: short stacking energy: -27.554 Base-Backbone interact. energy: 0.069 local terms energy: -67.373508 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -106.943753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.943753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.943753 (E_RNA) where: Base-Base interactions energy: -52.899 where: short stacking energy: -31.773 Base-Backbone interact. energy: -0.138 local terms energy: -53.907409 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -4.387 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: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -95.381002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.381002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.381002 (E_RNA) where: Base-Base interactions energy: -44.933 where: short stacking energy: -34.046 Base-Backbone interact. energy: -0.102 local terms energy: -50.345923 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -86.008007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.008007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.008007 (E_RNA) where: Base-Base interactions energy: -33.309 where: short stacking energy: -28.133 Base-Backbone interact. energy: -0.194 local terms energy: -52.504525 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: 3.235 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: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -268.854335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.854335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.854335 (E_RNA) where: Base-Base interactions energy: -178.296 where: short stacking energy: -77.294 Base-Backbone interact. energy: -0.815 local terms energy: -89.743423 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -236.419127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.419127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.419127 (E_RNA) where: Base-Base interactions energy: -152.877 where: short stacking energy: -68.980 Base-Backbone interact. energy: -0.257 local terms energy: -83.285240 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -18.454 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -224.950495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.950495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.950495 (E_RNA) where: Base-Base interactions energy: -146.291 where: short stacking energy: -65.898 Base-Backbone interact. energy: 1.739 local terms energy: -80.398069 where: bonds (distance) C4'-P energy: -8.830 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -191.634966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.634966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.634966 (E_RNA) where: Base-Base interactions energy: -111.889 where: short stacking energy: -67.935 Base-Backbone interact. energy: -1.046 local terms energy: -78.699173 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -123.558373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.558373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.558373 (E_RNA) where: Base-Base interactions energy: -49.493 where: short stacking energy: -35.925 Base-Backbone interact. energy: -0.054 local terms energy: -74.011480 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -6.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -158.330414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.330414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.330414 (E_RNA) where: Base-Base interactions energy: -91.241 where: short stacking energy: -47.980 Base-Backbone interact. energy: -0.130 local terms energy: -66.959299 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -6.624 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: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -104.354700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.354700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.354700 (E_RNA) where: Base-Base interactions energy: -39.036 where: short stacking energy: -30.552 Base-Backbone interact. energy: -0.088 local terms energy: -65.231276 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -5.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -104.026489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.026489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.026489 (E_RNA) where: Base-Base interactions energy: -52.722 where: short stacking energy: -47.441 Base-Backbone interact. energy: -0.078 local terms energy: -51.226650 where: bonds (distance) C4'-P energy: -8.778 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -9.143 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: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -88.522426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.522426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.522426 (E_RNA) where: Base-Base interactions energy: -30.998 where: short stacking energy: -24.205 Base-Backbone interact. energy: 0.110 local terms energy: -57.633973 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -85.845188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.845188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.845188 (E_RNA) where: Base-Base interactions energy: -26.275 where: short stacking energy: -23.223 Base-Backbone interact. energy: -0.478 local terms energy: -59.092346 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: 2.400 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: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -263.778197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.778197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.778197 (E_RNA) where: Base-Base interactions energy: -168.757 where: short stacking energy: -75.868 Base-Backbone interact. energy: -0.375 local terms energy: -94.645642 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -21.048 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: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -248.328680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.328680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.328680 (E_RNA) where: Base-Base interactions energy: -153.877 where: short stacking energy: -76.964 Base-Backbone interact. energy: -0.365 local terms energy: -94.086578 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -21.667 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: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -242.330639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.330639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.330639 (E_RNA) where: Base-Base interactions energy: -155.756 where: short stacking energy: -67.901 Base-Backbone interact. energy: -0.206 local terms energy: -86.368459 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -238.050665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.050665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.050665 (E_RNA) where: Base-Base interactions energy: -153.908 where: short stacking energy: -63.417 Base-Backbone interact. energy: -0.139 local terms energy: -84.003673 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -172.505846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.505846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.505846 (E_RNA) where: Base-Base interactions energy: -97.626 where: short stacking energy: -60.279 Base-Backbone interact. energy: -0.320 local terms energy: -74.558935 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -11.328 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: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -110.512834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.512834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.512834 (E_RNA) where: Base-Base interactions energy: -48.114 where: short stacking energy: -48.114 Base-Backbone interact. energy: -0.014 local terms energy: -62.384567 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -9.171 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: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -103.667520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.667520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.667520 (E_RNA) where: Base-Base interactions energy: -49.201 where: short stacking energy: -40.664 Base-Backbone interact. energy: -0.898 local terms energy: -53.568957 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -9.090 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -4.776 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -101.786213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.786213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.786213 (E_RNA) where: Base-Base interactions energy: -43.239 where: short stacking energy: -42.772 Base-Backbone interact. energy: -1.375 local terms energy: -57.172134 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -9.757 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -7.914 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: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -89.770969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.770969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.770969 (E_RNA) where: Base-Base interactions energy: -30.479 where: short stacking energy: -27.830 Base-Backbone interact. energy: -0.262 local terms energy: -59.030389 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: 2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -85.998826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.998826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.998826 (E_RNA) where: Base-Base interactions energy: -27.343 where: short stacking energy: -25.551 Base-Backbone interact. energy: 1.011 local terms energy: -59.665894 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -1.762 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: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -274.628688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.628688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.628688 (E_RNA) where: Base-Base interactions energy: -176.359 where: short stacking energy: -84.407 Base-Backbone interact. energy: -0.433 local terms energy: -97.837025 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -245.381342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.381342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.381342 (E_RNA) where: Base-Base interactions energy: -155.766 where: short stacking energy: -75.059 Base-Backbone interact. energy: 0.108 local terms energy: -89.723701 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -23.271 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: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -249.959215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.959215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.959215 (E_RNA) where: Base-Base interactions energy: -165.088 where: short stacking energy: -86.101 Base-Backbone interact. energy: -0.001 local terms energy: -84.869838 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -23.005 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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -213.440173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.440173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.440173 (E_RNA) where: Base-Base interactions energy: -133.277 where: short stacking energy: -77.260 Base-Backbone interact. energy: -0.805 local terms energy: -79.358525 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -19.853 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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -180.295762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.295762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.295762 (E_RNA) where: Base-Base interactions energy: -95.159 where: short stacking energy: -64.875 Base-Backbone interact. energy: 0.097 local terms energy: -85.233877 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -111.264411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.264411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.264411 (E_RNA) where: Base-Base interactions energy: -45.925 where: short stacking energy: -45.925 Base-Backbone interact. energy: -0.189 local terms energy: -65.150454 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -102.551080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.551080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.551080 (E_RNA) where: Base-Base interactions energy: -39.793 where: short stacking energy: -25.646 Base-Backbone interact. energy: -0.252 local terms energy: -62.506111 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -93.622744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.622744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.622744 (E_RNA) where: Base-Base interactions energy: -27.192 where: short stacking energy: -27.192 Base-Backbone interact. energy: -0.190 local terms energy: -66.240972 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -6.604 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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -88.240131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.240131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.240131 (E_RNA) where: Base-Base interactions energy: -28.942 where: short stacking energy: -22.218 Base-Backbone interact. energy: 1.628 local terms energy: -60.926020 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -3.410 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -92.518570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.518570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.518570 (E_RNA) where: Base-Base interactions energy: -37.118 where: short stacking energy: -31.172 Base-Backbone interact. energy: -0.594 local terms energy: -54.807204 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -260.110731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.110731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.110731 (E_RNA) where: Base-Base interactions energy: -166.897 where: short stacking energy: -76.398 Base-Backbone interact. energy: -2.243 local terms energy: -90.971039 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -22.483 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: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -258.597184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.597184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.597184 (E_RNA) where: Base-Base interactions energy: -178.827 where: short stacking energy: -83.569 Base-Backbone interact. energy: -0.046 local terms energy: -79.723358 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -22.086 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: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -211.165886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.165886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.165886 (E_RNA) where: Base-Base interactions energy: -131.260 where: short stacking energy: -59.311 Base-Backbone interact. energy: -0.954 local terms energy: -78.951250 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -17.542 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: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -243.355042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.355042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.355042 (E_RNA) where: Base-Base interactions energy: -167.879 where: short stacking energy: -71.132 Base-Backbone interact. energy: -0.064 local terms energy: -75.411815 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -201.145907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.145907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.145907 (E_RNA) where: Base-Base interactions energy: -133.341 where: short stacking energy: -61.044 Base-Backbone interact. energy: -0.315 local terms energy: -67.490115 where: bonds (distance) C4'-P energy: -9.808 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -10.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -111.623275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.623275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.623275 (E_RNA) where: Base-Base interactions energy: -40.154 where: short stacking energy: -40.154 Base-Backbone interact. energy: -0.312 local terms energy: -71.157635 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -12.003 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -113.036005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.036005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.036005 (E_RNA) where: Base-Base interactions energy: -39.784 where: short stacking energy: -30.928 Base-Backbone interact. energy: -0.495 local terms energy: -72.756775 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -8.109 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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -100.929031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.929031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.929031 (E_RNA) where: Base-Base interactions energy: -35.649 where: short stacking energy: -30.385 Base-Backbone interact. energy: -0.544 local terms energy: -64.736189 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -10.483 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -1.930 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: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -85.824154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.824154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.824154 (E_RNA) where: Base-Base interactions energy: -23.179 where: short stacking energy: -22.023 Base-Backbone interact. energy: -0.226 local terms energy: -62.419025 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -4.154 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: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -104.771354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.771354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.771354 (E_RNA) where: Base-Base interactions energy: -28.756 where: short stacking energy: -28.756 Base-Backbone interact. energy: -0.164 local terms energy: -75.851547 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -13.962 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: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -263.182900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.182900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.182900 (E_RNA) where: Base-Base interactions energy: -170.401 where: short stacking energy: -67.673 Base-Backbone interact. energy: -0.417 local terms energy: -92.364976 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -21.509 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: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -259.373318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.373318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.373318 (E_RNA) where: Base-Base interactions energy: -173.119 where: short stacking energy: -75.744 Base-Backbone interact. energy: -0.026 local terms energy: -86.229082 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -192.189472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.189472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.189472 (E_RNA) where: Base-Base interactions energy: -117.603 where: short stacking energy: -53.577 Base-Backbone interact. energy: -0.032 local terms energy: -74.553960 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -233.820037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.820037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.820037 (E_RNA) where: Base-Base interactions energy: -148.687 where: short stacking energy: -63.448 Base-Backbone interact. energy: -0.010 local terms energy: -85.122921 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -25.002 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: 421 Temperature: 1.100000 Total energy: -228.734773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.734773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.734773 (E_RNA) where: Base-Base interactions energy: -158.408 where: short stacking energy: -74.846 Base-Backbone interact. energy: -0.612 local terms energy: -69.714608 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -10.605 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -19.891 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: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -112.211793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.211793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.211793 (E_RNA) where: Base-Base interactions energy: -39.754 where: short stacking energy: -39.754 Base-Backbone interact. energy: -0.380 local terms energy: -72.077804 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -103.958655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.958655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.958655 (E_RNA) where: Base-Base interactions energy: -36.393 where: short stacking energy: -36.393 Base-Backbone interact. energy: -0.219 local terms energy: -67.347437 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -126.361913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.361913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.361913 (E_RNA) where: Base-Base interactions energy: -61.729 where: short stacking energy: -38.877 Base-Backbone interact. energy: -0.485 local terms energy: -64.148866 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -97.217907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.217907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.217907 (E_RNA) where: Base-Base interactions energy: -28.972 where: short stacking energy: -28.215 Base-Backbone interact. energy: -1.304 local terms energy: -66.941868 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -0.939 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -99.569175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.569175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.569175 (E_RNA) where: Base-Base interactions energy: -44.647 where: short stacking energy: -23.647 Base-Backbone interact. energy: -2.519 local terms energy: -52.403320 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -8.844 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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -258.602477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.602477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.602477 (E_RNA) where: Base-Base interactions energy: -171.287 where: short stacking energy: -79.304 Base-Backbone interact. energy: -0.010 local terms energy: -87.305269 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -23.971 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: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -259.042727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.042727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.042727 (E_RNA) where: Base-Base interactions energy: -167.094 where: short stacking energy: -60.262 Base-Backbone interact. energy: -0.633 local terms energy: -91.315082 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -20.746 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: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -254.313624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.313624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.313624 (E_RNA) where: Base-Base interactions energy: -165.252 where: short stacking energy: -75.432 Base-Backbone interact. energy: -0.001 local terms energy: -89.060349 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -22.135 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: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -215.346492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.346492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.346492 (E_RNA) where: Base-Base interactions energy: -136.556 where: short stacking energy: -66.876 Base-Backbone interact. energy: -0.051 local terms energy: -78.739579 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -234.373995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.373995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.373995 (E_RNA) where: Base-Base interactions energy: -151.548 where: short stacking energy: -68.491 Base-Backbone interact. energy: 0.330 local terms energy: -83.156108 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -19.478 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: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -112.872655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.872655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.872655 (E_RNA) where: Base-Base interactions energy: -40.978 where: short stacking energy: -35.604 Base-Backbone interact. energy: -0.488 local terms energy: -71.406283 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -113.867025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.867025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.867025 (E_RNA) where: Base-Base interactions energy: -45.140 where: short stacking energy: -39.982 Base-Backbone interact. energy: -0.097 local terms energy: -68.629653 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -7.614 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: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -89.336176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.336176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.336176 (E_RNA) where: Base-Base interactions energy: -29.746 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.281 local terms energy: -59.309006 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -12.034 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -101.869182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.869182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.869182 (E_RNA) where: Base-Base interactions energy: -42.762 where: short stacking energy: -32.258 Base-Backbone interact. energy: -0.113 local terms energy: -58.994195 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -11.061 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -4.104 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: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -88.841893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.841893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.841893 (E_RNA) where: Base-Base interactions energy: -33.706 where: short stacking energy: -30.822 Base-Backbone interact. energy: -0.180 local terms energy: -54.956538 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -7.289 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -8.811 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -266.718741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.718741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.718741 (E_RNA) where: Base-Base interactions energy: -180.228 where: short stacking energy: -77.552 Base-Backbone interact. energy: 1.406 local terms energy: -87.896640 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -264.204928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.204928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.204928 (E_RNA) where: Base-Base interactions energy: -178.250 where: short stacking energy: -77.072 Base-Backbone interact. energy: -0.631 local terms energy: -85.324314 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -24.494 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -241.697413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.697413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.697413 (E_RNA) where: Base-Base interactions energy: -158.900 where: short stacking energy: -73.931 Base-Backbone interact. energy: -0.240 local terms energy: -82.557718 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -20.110 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: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -205.208185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.208185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.208185 (E_RNA) where: Base-Base interactions energy: -132.852 where: short stacking energy: -67.962 Base-Backbone interact. energy: 2.033 local terms energy: -74.389599 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -202.587220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.587220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.587220 (E_RNA) where: Base-Base interactions energy: -124.140 where: short stacking energy: -59.103 Base-Backbone interact. energy: -1.320 local terms energy: -77.126625 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -14.193 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -110.267654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.267654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.267654 (E_RNA) where: Base-Base interactions energy: -57.317 where: short stacking energy: -32.594 Base-Backbone interact. energy: -0.807 local terms energy: -52.144050 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: 3.944 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: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -113.865147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.865147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.865147 (E_RNA) where: Base-Base interactions energy: -46.611 where: short stacking energy: -44.140 Base-Backbone interact. energy: 1.226 local terms energy: -68.480772 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -10.435 flat angles P-C4'-P energy: -11.806 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -101.166338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.166338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.166338 (E_RNA) where: Base-Base interactions energy: -45.512 where: short stacking energy: -22.946 Base-Backbone interact. energy: 0.724 local terms energy: -56.378525 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -0.507 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: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -89.108636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.108636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.108636 (E_RNA) where: Base-Base interactions energy: -27.948 where: short stacking energy: -18.579 Base-Backbone interact. energy: 0.213 local terms energy: -61.372722 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -82.805656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.805656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.805656 (E_RNA) where: Base-Base interactions energy: -25.313 where: short stacking energy: -21.191 Base-Backbone interact. energy: -0.284 local terms energy: -57.208151 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: 1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -260.145681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.145681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.145681 (E_RNA) where: Base-Base interactions energy: -174.718 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.005 local terms energy: -85.422971 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -262.651116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.651116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.651116 (E_RNA) where: Base-Base interactions energy: -176.938 where: short stacking energy: -76.286 Base-Backbone interact. energy: -0.340 local terms energy: -85.373473 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -16.429 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -235.986421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.986421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.986421 (E_RNA) where: Base-Base interactions energy: -155.655 where: short stacking energy: -67.840 Base-Backbone interact. energy: -0.036 local terms energy: -80.295859 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -18.191 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: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -184.704783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.704783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.704783 (E_RNA) where: Base-Base interactions energy: -109.509 where: short stacking energy: -61.971 Base-Backbone interact. energy: -0.221 local terms energy: -74.974613 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -14.851 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: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -193.895600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.895600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.895600 (E_RNA) where: Base-Base interactions energy: -117.618 where: short stacking energy: -48.035 Base-Backbone interact. energy: -1.110 local terms energy: -75.167200 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -108.203004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.203004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.203004 (E_RNA) where: Base-Base interactions energy: -44.461 where: short stacking energy: -29.519 Base-Backbone interact. energy: -0.151 local terms energy: -63.591183 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: 0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -119.064784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.064784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.064784 (E_RNA) where: Base-Base interactions energy: -58.027 where: short stacking energy: -38.078 Base-Backbone interact. energy: -0.133 local terms energy: -60.905582 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -11.099 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: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -90.713387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.713387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.713387 (E_RNA) where: Base-Base interactions energy: -30.550 where: short stacking energy: -23.280 Base-Backbone interact. energy: -0.390 local terms energy: -59.773776 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -94.074714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.074714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.074714 (E_RNA) where: Base-Base interactions energy: -32.323 where: short stacking energy: -30.151 Base-Backbone interact. energy: -0.127 local terms energy: -61.624485 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -7.764 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: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -91.378454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.378454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.378454 (E_RNA) where: Base-Base interactions energy: -37.268 where: short stacking energy: -25.295 Base-Backbone interact. energy: 0.032 local terms energy: -54.142848 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: 1.670 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: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -266.160446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.160446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.160446 (E_RNA) where: Base-Base interactions energy: -175.380 where: short stacking energy: -70.292 Base-Backbone interact. energy: -1.427 local terms energy: -89.353955 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -20.751 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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -255.751366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.751366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.751366 (E_RNA) where: Base-Base interactions energy: -163.768 where: short stacking energy: -74.317 Base-Backbone interact. energy: -0.047 local terms energy: -91.936631 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -21.396 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: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -262.102998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.102998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.102998 (E_RNA) where: Base-Base interactions energy: -169.089 where: short stacking energy: -79.662 Base-Backbone interact. energy: -2.066 local terms energy: -90.947496 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -176.476838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.476838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.476838 (E_RNA) where: Base-Base interactions energy: -99.960 where: short stacking energy: -57.125 Base-Backbone interact. energy: -0.127 local terms energy: -76.389627 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -14.305 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: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -227.280044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.280044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.280044 (E_RNA) where: Base-Base interactions energy: -146.217 where: short stacking energy: -63.879 Base-Backbone interact. energy: -0.057 local terms energy: -81.005939 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -127.636132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.636132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.636132 (E_RNA) where: Base-Base interactions energy: -56.527 where: short stacking energy: -33.318 Base-Backbone interact. energy: 1.392 local terms energy: -72.501223 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -102.807563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.807563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.807563 (E_RNA) where: Base-Base interactions energy: -47.541 where: short stacking energy: -26.372 Base-Backbone interact. energy: -0.160 local terms energy: -55.106386 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -99.720969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.720969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.720969 (E_RNA) where: Base-Base interactions energy: -31.763 where: short stacking energy: -31.763 Base-Backbone interact. energy: -0.333 local terms energy: -67.624276 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -1.542 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: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -106.563112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.563112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.563112 (E_RNA) where: Base-Base interactions energy: -45.520 where: short stacking energy: -29.055 Base-Backbone interact. energy: -0.309 local terms energy: -60.734141 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -8.767 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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -84.351897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.351897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.351897 (E_RNA) where: Base-Base interactions energy: -31.328 where: short stacking energy: -17.329 Base-Backbone interact. energy: -0.154 local terms energy: -52.869861 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -9.038 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: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -259.763133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.763133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.763133 (E_RNA) where: Base-Base interactions energy: -169.549 where: short stacking energy: -81.693 Base-Backbone interact. energy: -0.062 local terms energy: -90.152084 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -22.852 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: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -258.111060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.111060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.111060 (E_RNA) where: Base-Base interactions energy: -167.302 where: short stacking energy: -75.900 Base-Backbone interact. energy: -0.184 local terms energy: -90.625156 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -257.724494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.724494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.724494 (E_RNA) where: Base-Base interactions energy: -164.628 where: short stacking energy: -74.923 Base-Backbone interact. energy: -2.043 local terms energy: -91.053931 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -22.638 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: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -198.291884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.291884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.291884 (E_RNA) where: Base-Base interactions energy: -119.116 where: short stacking energy: -55.712 Base-Backbone interact. energy: -0.107 local terms energy: -79.068960 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -13.652 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: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -212.761496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.761496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.761496 (E_RNA) where: Base-Base interactions energy: -138.584 where: short stacking energy: -49.302 Base-Backbone interact. energy: -0.365 local terms energy: -73.812171 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -13.709 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: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -153.581212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.581212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.581212 (E_RNA) where: Base-Base interactions energy: -79.830 where: short stacking energy: -45.686 Base-Backbone interact. energy: -0.175 local terms energy: -73.575843 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -8.366 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: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -95.556784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.556784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.556784 (E_RNA) where: Base-Base interactions energy: -35.079 where: short stacking energy: -31.895 Base-Backbone interact. energy: -0.272 local terms energy: -60.205628 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -2.217 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: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -100.860433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.860433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.860433 (E_RNA) where: Base-Base interactions energy: -44.068 where: short stacking energy: -33.720 Base-Backbone interact. energy: -0.531 local terms energy: -56.261304 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -4.903 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: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -91.738272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.738272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.738272 (E_RNA) where: Base-Base interactions energy: -36.496 where: short stacking energy: -27.010 Base-Backbone interact. energy: 0.773 local terms energy: -56.014659 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: 0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -89.252789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.252789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.252789 (E_RNA) where: Base-Base interactions energy: -31.053 where: short stacking energy: -29.038 Base-Backbone interact. energy: -0.371 local terms energy: -57.828032 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -10.087 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -1.415 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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -243.402626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.402626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.402626 (E_RNA) where: Base-Base interactions energy: -164.559 where: short stacking energy: -66.390 Base-Backbone interact. energy: -0.106 local terms energy: -78.737203 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -17.289 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: 427 Temperature: 0.950000 Total energy: -263.618534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.618534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.618534 (E_RNA) where: Base-Base interactions energy: -176.097 where: short stacking energy: -78.560 Base-Backbone interact. energy: -0.371 local terms energy: -87.150399 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -22.356 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: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -234.986622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.986622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.986622 (E_RNA) where: Base-Base interactions energy: -156.735 where: short stacking energy: -67.874 Base-Backbone interact. energy: -0.422 local terms energy: -77.829509 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -14.678 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: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -228.045681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.045681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.045681 (E_RNA) where: Base-Base interactions energy: -150.545 where: short stacking energy: -72.547 Base-Backbone interact. energy: -0.009 local terms energy: -77.491445 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -15.497 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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -209.227523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.227523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.227523 (E_RNA) where: Base-Base interactions energy: -124.726 where: short stacking energy: -64.244 Base-Backbone interact. energy: -0.215 local terms energy: -84.285928 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -14.594 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: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -152.869846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.869846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.869846 (E_RNA) where: Base-Base interactions energy: -85.014 where: short stacking energy: -42.138 Base-Backbone interact. energy: 0.758 local terms energy: -68.613761 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -11.486 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: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -105.370168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.370168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.370168 (E_RNA) where: Base-Base interactions energy: -40.280 where: short stacking energy: -36.002 Base-Backbone interact. energy: -0.193 local terms energy: -64.897410 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -95.367779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.367779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.367779 (E_RNA) where: Base-Base interactions energy: -31.899 where: short stacking energy: -31.899 Base-Backbone interact. energy: -0.030 local terms energy: -63.438971 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -103.897429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.897429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.897429 (E_RNA) where: Base-Base interactions energy: -35.237 where: short stacking energy: -35.237 Base-Backbone interact. energy: -0.188 local terms energy: -68.472005 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -8.309 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: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -85.659592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.659592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.659592 (E_RNA) where: Base-Base interactions energy: -22.862 where: short stacking energy: -19.276 Base-Backbone interact. energy: -0.376 local terms energy: -62.421868 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -2.204 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: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -266.923569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.923569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.923569 (E_RNA) where: Base-Base interactions energy: -182.327 where: short stacking energy: -74.081 Base-Backbone interact. energy: -0.266 local terms energy: -84.330858 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -250.510085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.510085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.510085 (E_RNA) where: Base-Base interactions energy: -168.578 where: short stacking energy: -71.647 Base-Backbone interact. energy: -0.060 local terms energy: -81.872704 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -228.281781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.281781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.281781 (E_RNA) where: Base-Base interactions energy: -144.321 where: short stacking energy: -71.836 Base-Backbone interact. energy: -1.494 local terms energy: -82.466501 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -20.674 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: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -248.963577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.963577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.963577 (E_RNA) where: Base-Base interactions energy: -156.107 where: short stacking energy: -69.271 Base-Backbone interact. energy: -0.647 local terms energy: -92.209865 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -20.561 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: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -181.704705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.704705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.704705 (E_RNA) where: Base-Base interactions energy: -110.258 where: short stacking energy: -38.820 Base-Backbone interact. energy: -0.366 local terms energy: -71.081513 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -7.500 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: 428 Temperature: 1.150000 Total energy: -146.139826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.139826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.139826 (E_RNA) where: Base-Base interactions energy: -75.714 where: short stacking energy: -42.593 Base-Backbone interact. energy: -0.172 local terms energy: -70.253802 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -7.812 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: 428 Temperature: 1.200000 Total energy: -102.083396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.083396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.083396 (E_RNA) where: Base-Base interactions energy: -37.704 where: short stacking energy: -33.077 Base-Backbone interact. energy: -0.595 local terms energy: -63.783736 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -8.868 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: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -134.545105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.545105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.545105 (E_RNA) where: Base-Base interactions energy: -75.964 where: short stacking energy: -44.243 Base-Backbone interact. energy: -0.162 local terms energy: -58.419713 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -87.270692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.270692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.270692 (E_RNA) where: Base-Base interactions energy: -41.351 where: short stacking energy: -29.011 Base-Backbone interact. energy: -0.458 local terms energy: -45.462273 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: 0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -89.655537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.655537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.655537 (E_RNA) where: Base-Base interactions energy: -35.873 where: short stacking energy: -17.001 Base-Backbone interact. energy: -0.171 local terms energy: -53.611297 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -3.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -269.269095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.269095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.269095 (E_RNA) where: Base-Base interactions energy: -179.071 where: short stacking energy: -77.996 Base-Backbone interact. energy: -0.265 local terms energy: -89.932715 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -20.417 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: 429 Temperature: 0.950000 Total energy: -256.770706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.770706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.770706 (E_RNA) where: Base-Base interactions energy: -170.407 where: short stacking energy: -71.286 Base-Backbone interact. energy: 0.866 local terms energy: -87.229961 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -12.689 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: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -230.483902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.483902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.483902 (E_RNA) where: Base-Base interactions energy: -142.736 where: short stacking energy: -65.856 Base-Backbone interact. energy: -0.003 local terms energy: -87.745497 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -221.885010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.885010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.885010 (E_RNA) where: Base-Base interactions energy: -150.073 where: short stacking energy: -62.904 Base-Backbone interact. energy: -0.170 local terms energy: -71.641184 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -17.129 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -185.776838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.776838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.776838 (E_RNA) where: Base-Base interactions energy: -117.922 where: short stacking energy: -57.857 Base-Backbone interact. energy: -1.452 local terms energy: -66.403162 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -12.842 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: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -167.616453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.616453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.616453 (E_RNA) where: Base-Base interactions energy: -94.159 where: short stacking energy: -52.541 Base-Backbone interact. energy: 1.013 local terms energy: -74.469898 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -10.582 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: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -101.358191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.358191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.358191 (E_RNA) where: Base-Base interactions energy: -35.807 where: short stacking energy: -36.336 Base-Backbone interact. energy: 0.693 local terms energy: -66.244165 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -140.002705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.002705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.002705 (E_RNA) where: Base-Base interactions energy: -86.194 where: short stacking energy: -47.507 Base-Backbone interact. energy: -0.043 local terms energy: -53.765478 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -8.842 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -11.934 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: 429 Temperature: 1.300000 Total energy: -89.756117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.756117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.756117 (E_RNA) where: Base-Base interactions energy: -30.289 where: short stacking energy: -30.289 Base-Backbone interact. energy: 2.207 local terms energy: -61.674409 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -4.131 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: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -81.873309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.873309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.873309 (E_RNA) where: Base-Base interactions energy: -26.053 where: short stacking energy: -21.427 Base-Backbone interact. energy: -0.366 local terms energy: -55.453968 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -10.295 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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -244.777662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.777662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.777662 (E_RNA) where: Base-Base interactions energy: -156.914 where: short stacking energy: -67.784 Base-Backbone interact. energy: -0.590 local terms energy: -87.274325 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -274.258018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.258018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.258018 (E_RNA) where: Base-Base interactions energy: -182.898 where: short stacking energy: -75.946 Base-Backbone interact. energy: -0.311 local terms energy: -91.048532 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -234.415588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.415588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.415588 (E_RNA) where: Base-Base interactions energy: -147.556 where: short stacking energy: -70.177 Base-Backbone interact. energy: -0.127 local terms energy: -86.732169 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -20.998 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: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -244.081381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.081381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.081381 (E_RNA) where: Base-Base interactions energy: -154.995 where: short stacking energy: -73.964 Base-Backbone interact. energy: -0.939 local terms energy: -88.147678 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -195.478436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.478436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.478436 (E_RNA) where: Base-Base interactions energy: -111.056 where: short stacking energy: -58.175 Base-Backbone interact. energy: -0.478 local terms energy: -83.943796 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -20.574 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: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -155.909404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.909404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.909404 (E_RNA) where: Base-Base interactions energy: -94.760 where: short stacking energy: -38.397 Base-Backbone interact. energy: -0.840 local terms energy: -60.309171 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -5.230 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: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -159.141344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.141344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.141344 (E_RNA) where: Base-Base interactions energy: -83.597 where: short stacking energy: -44.166 Base-Backbone interact. energy: -0.303 local terms energy: -75.241752 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -13.670 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: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -105.635933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.635933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.635933 (E_RNA) where: Base-Base interactions energy: -37.453 where: short stacking energy: -22.556 Base-Backbone interact. energy: -0.703 local terms energy: -67.479843 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -89.016041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.016041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.016041 (E_RNA) where: Base-Base interactions energy: -32.582 where: short stacking energy: -29.122 Base-Backbone interact. energy: -0.212 local terms energy: -56.221680 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: 3.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -84.138695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.138695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.138695 (E_RNA) where: Base-Base interactions energy: -19.098 where: short stacking energy: -19.098 Base-Backbone interact. energy: 0.297 local terms energy: -65.337630 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -3.078 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: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -231.097608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.097608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.097608 (E_RNA) where: Base-Base interactions energy: -150.878 where: short stacking energy: -71.049 Base-Backbone interact. energy: 0.482 local terms energy: -80.701437 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -21.784 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: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -267.980311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.980311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.980311 (E_RNA) where: Base-Base interactions energy: -175.389 where: short stacking energy: -85.358 Base-Backbone interact. energy: -0.123 local terms energy: -92.467834 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -25.776 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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -237.790135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.790135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.790135 (E_RNA) where: Base-Base interactions energy: -150.206 where: short stacking energy: -78.164 Base-Backbone interact. energy: -0.101 local terms energy: -87.483564 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -235.118254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.118254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.118254 (E_RNA) where: Base-Base interactions energy: -149.570 where: short stacking energy: -56.724 Base-Backbone interact. energy: -0.223 local terms energy: -85.325449 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -22.097 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: 431 Temperature: 1.100000 Total energy: -184.079645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.079645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.079645 (E_RNA) where: Base-Base interactions energy: -103.772 where: short stacking energy: -64.388 Base-Backbone interact. energy: -0.267 local terms energy: -80.041115 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -151.915416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.915416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.915416 (E_RNA) where: Base-Base interactions energy: -82.648 where: short stacking energy: -49.738 Base-Backbone interact. energy: -0.264 local terms energy: -69.003876 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -10.832 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -16.224 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: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -136.550770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.550770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.550770 (E_RNA) where: Base-Base interactions energy: -66.538 where: short stacking energy: -40.136 Base-Backbone interact. energy: -0.450 local terms energy: -69.563340 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -7.311 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -96.754353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.754353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.754353 (E_RNA) where: Base-Base interactions energy: -34.095 where: short stacking energy: -30.047 Base-Backbone interact. energy: -0.304 local terms energy: -62.355291 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -5.619 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: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -98.459542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.459542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.459542 (E_RNA) where: Base-Base interactions energy: -41.880 where: short stacking energy: -28.172 Base-Backbone interact. energy: 0.246 local terms energy: -56.825563 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -81.409746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.409746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.409746 (E_RNA) where: Base-Base interactions energy: -32.208 where: short stacking energy: -18.753 Base-Backbone interact. energy: -1.160 local terms energy: -48.042287 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: 7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -278.507756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.507756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.507756 (E_RNA) where: Base-Base interactions energy: -181.643 where: short stacking energy: -84.713 Base-Backbone interact. energy: -0.367 local terms energy: -96.497537 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -25.436 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: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -241.431118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.431118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.431118 (E_RNA) where: Base-Base interactions energy: -163.192 where: short stacking energy: -78.134 Base-Backbone interact. energy: 0.057 local terms energy: -78.296331 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -20.435 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: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -242.055348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.055348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.055348 (E_RNA) where: Base-Base interactions energy: -163.300 where: short stacking energy: -78.069 Base-Backbone interact. energy: -0.004 local terms energy: -78.751707 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -246.599099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.599099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.599099 (E_RNA) where: Base-Base interactions energy: -171.494 where: short stacking energy: -76.184 Base-Backbone interact. energy: -0.052 local terms energy: -75.053191 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -21.409 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: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -206.170458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.170458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.170458 (E_RNA) where: Base-Base interactions energy: -140.814 where: short stacking energy: -60.549 Base-Backbone interact. energy: -0.313 local terms energy: -65.042648 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -14.287 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -165.528478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.528478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.528478 (E_RNA) where: Base-Base interactions energy: -86.333 where: short stacking energy: -56.530 Base-Backbone interact. energy: -0.074 local terms energy: -79.121824 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -15.173 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: 432 Temperature: 1.200000 Total energy: -103.075863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.075863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.075863 (E_RNA) where: Base-Base interactions energy: -37.667 where: short stacking energy: -35.212 Base-Backbone interact. energy: 1.537 local terms energy: -66.946226 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -8.757 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: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -101.583693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.583693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583693 (E_RNA) where: Base-Base interactions energy: -38.426 where: short stacking energy: -38.426 Base-Backbone interact. energy: -0.256 local terms energy: -62.901811 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -6.381 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -103.834130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.834130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.834130 (E_RNA) where: Base-Base interactions energy: -39.586 where: short stacking energy: -39.054 Base-Backbone interact. energy: -0.015 local terms energy: -64.232148 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -9.597 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: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -86.502194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.502194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.502194 (E_RNA) where: Base-Base interactions energy: -33.926 where: short stacking energy: -32.033 Base-Backbone interact. energy: -0.674 local terms energy: -51.902550 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -0.872 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: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -271.230921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.230921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.230921 (E_RNA) where: Base-Base interactions energy: -181.813 where: short stacking energy: -81.151 Base-Backbone interact. energy: 1.319 local terms energy: -90.737325 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -246.109290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.109290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.109290 (E_RNA) where: Base-Base interactions energy: -161.514 where: short stacking energy: -70.743 Base-Backbone interact. energy: -0.003 local terms energy: -84.592789 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -18.385 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: 433 Temperature: 1.000000 Total energy: -220.527322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.527322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.527322 (E_RNA) where: Base-Base interactions energy: -138.447 where: short stacking energy: -69.285 Base-Backbone interact. energy: -0.098 local terms energy: -81.981905 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -21.974 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -210.336947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.336947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.336947 (E_RNA) where: Base-Base interactions energy: -132.128 where: short stacking energy: -59.943 Base-Backbone interact. energy: -1.431 local terms energy: -76.778494 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -16.471 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: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -223.189126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.189126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.189126 (E_RNA) where: Base-Base interactions energy: -149.718 where: short stacking energy: -69.056 Base-Backbone interact. energy: -0.513 local terms energy: -72.958156 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -11.216 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: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -167.536073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.536073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.536073 (E_RNA) where: Base-Base interactions energy: -97.922 where: short stacking energy: -44.731 Base-Backbone interact. energy: -0.278 local terms energy: -69.335900 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -88.487342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.487342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.487342 (E_RNA) where: Base-Base interactions energy: -29.852 where: short stacking energy: -22.001 Base-Backbone interact. energy: -0.470 local terms energy: -58.165594 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -8.606 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: 0.949 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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -103.762573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.762573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.762573 (E_RNA) where: Base-Base interactions energy: -41.760 where: short stacking energy: -39.157 Base-Backbone interact. energy: -0.011 local terms energy: -61.992353 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -7.584 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: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -98.065125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.065125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.065125 (E_RNA) where: Base-Base interactions energy: -40.944 where: short stacking energy: -20.620 Base-Backbone interact. energy: -0.818 local terms energy: -56.303772 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -8.339 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: 1.352 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: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -90.319310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.319310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.319310 (E_RNA) where: Base-Base interactions energy: -32.531 where: short stacking energy: -29.511 Base-Backbone interact. energy: -0.202 local terms energy: -57.586566 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -2.756 tors. eta vs tors. theta energy: -6.643 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: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -270.742242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.742242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.742242 (E_RNA) where: Base-Base interactions energy: -181.301 where: short stacking energy: -87.511 Base-Backbone interact. energy: -0.038 local terms energy: -89.403315 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -250.688363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.688363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.688363 (E_RNA) where: Base-Base interactions energy: -159.518 where: short stacking energy: -79.491 Base-Backbone interact. energy: -0.044 local terms energy: -91.126350 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -21.737 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: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -237.793273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.793273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.793273 (E_RNA) where: Base-Base interactions energy: -150.107 where: short stacking energy: -74.927 Base-Backbone interact. energy: -0.008 local terms energy: -87.677984 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -17.371 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -196.875422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.875422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.875422 (E_RNA) where: Base-Base interactions energy: -126.394 where: short stacking energy: -54.754 Base-Backbone interact. energy: -0.088 local terms energy: -70.392596 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -9.817 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: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -223.275834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.275834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.275834 (E_RNA) where: Base-Base interactions energy: -145.644 where: short stacking energy: -61.303 Base-Backbone interact. energy: -0.497 local terms energy: -77.134981 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -14.883 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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -165.726709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.726709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.726709 (E_RNA) where: Base-Base interactions energy: -101.311 where: short stacking energy: -50.352 Base-Backbone interact. energy: -0.011 local terms energy: -64.404368 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -11.460 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -9.451 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: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -99.399554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.399554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.399554 (E_RNA) where: Base-Base interactions energy: -49.524 where: short stacking energy: -28.033 Base-Backbone interact. energy: -0.237 local terms energy: -49.638466 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -6.194 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: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -96.263975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.263975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.263975 (E_RNA) where: Base-Base interactions energy: -30.840 where: short stacking energy: -28.548 Base-Backbone interact. energy: -0.362 local terms energy: -65.062081 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -6.042 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: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -99.421937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.421937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.421937 (E_RNA) where: Base-Base interactions energy: -43.052 where: short stacking energy: -43.052 Base-Backbone interact. energy: -0.161 local terms energy: -56.208591 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -12.092 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: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -84.236980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.236980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.236980 (E_RNA) where: Base-Base interactions energy: -31.531 where: short stacking energy: -27.223 Base-Backbone interact. energy: -0.180 local terms energy: -52.526426 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: 0.431 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: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -267.740967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.740967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.740967 (E_RNA) where: Base-Base interactions energy: -173.406 where: short stacking energy: -75.657 Base-Backbone interact. energy: -0.816 local terms energy: -93.518941 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -271.873650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.873650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.873650 (E_RNA) where: Base-Base interactions energy: -177.266 where: short stacking energy: -79.711 Base-Backbone interact. energy: 0.289 local terms energy: -94.896123 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -21.188 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: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -232.234806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.234806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.234806 (E_RNA) where: Base-Base interactions energy: -147.408 where: short stacking energy: -72.420 Base-Backbone interact. energy: -0.114 local terms energy: -84.712883 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -231.991151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.991151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.991151 (E_RNA) where: Base-Base interactions energy: -155.023 where: short stacking energy: -71.623 Base-Backbone interact. energy: -0.016 local terms energy: -76.952069 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -203.817423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.817423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.817423 (E_RNA) where: Base-Base interactions energy: -124.172 where: short stacking energy: -55.369 Base-Backbone interact. energy: 0.008 local terms energy: -79.652859 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -12.903 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: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -166.222049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.222049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.222049 (E_RNA) where: Base-Base interactions energy: -94.900 where: short stacking energy: -49.337 Base-Backbone interact. energy: 0.496 local terms energy: -71.817887 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -13.365 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: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -99.252305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.252305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.252305 (E_RNA) where: Base-Base interactions energy: -34.931 where: short stacking energy: -34.931 Base-Backbone interact. energy: -0.107 local terms energy: -64.214525 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -13.041 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: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -97.957514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.957514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.957514 (E_RNA) where: Base-Base interactions energy: -43.690 where: short stacking energy: -37.849 Base-Backbone interact. energy: -0.436 local terms energy: -53.831544 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -11.732 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: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -100.654219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.654219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.654219 (E_RNA) where: Base-Base interactions energy: -34.410 where: short stacking energy: -22.293 Base-Backbone interact. energy: -0.823 local terms energy: -65.420929 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -2.297 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -83.867899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.867899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.867899 (E_RNA) where: Base-Base interactions energy: -32.669 where: short stacking energy: -18.900 Base-Backbone interact. energy: -0.175 local terms energy: -51.023838 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -6.001 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: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -261.269926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.269926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.269926 (E_RNA) where: Base-Base interactions energy: -172.184 where: short stacking energy: -80.764 Base-Backbone interact. energy: -0.492 local terms energy: -88.594165 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -21.556 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: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -268.516337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.516337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.516337 (E_RNA) where: Base-Base interactions energy: -174.323 where: short stacking energy: -73.935 Base-Backbone interact. energy: -0.959 local terms energy: -93.234688 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -24.026 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: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -251.175910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.175910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.175910 (E_RNA) where: Base-Base interactions energy: -165.638 where: short stacking energy: -77.070 Base-Backbone interact. energy: -0.049 local terms energy: -85.488402 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -24.076 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: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -226.436427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.436427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.436427 (E_RNA) where: Base-Base interactions energy: -145.938 where: short stacking energy: -71.885 Base-Backbone interact. energy: -0.747 local terms energy: -79.750723 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -21.708 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: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -161.138946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.138946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.138946 (E_RNA) where: Base-Base interactions energy: -93.197 where: short stacking energy: -51.539 Base-Backbone interact. energy: -0.919 local terms energy: -67.022632 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -10.612 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -169.761670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.761670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.761670 (E_RNA) where: Base-Base interactions energy: -102.813 where: short stacking energy: -43.436 Base-Backbone interact. energy: -0.323 local terms energy: -66.625851 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -128.811398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.811398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.811398 (E_RNA) where: Base-Base interactions energy: -65.316 where: short stacking energy: -40.034 Base-Backbone interact. energy: -0.225 local terms energy: -63.270166 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -6.762 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: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -101.956058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.956058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.956058 (E_RNA) where: Base-Base interactions energy: -43.579 where: short stacking energy: -25.213 Base-Backbone interact. energy: -0.109 local terms energy: -58.268216 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: 0.182 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: 436 Temperature: 1.300000 Total energy: -88.319087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.319087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.319087 (E_RNA) where: Base-Base interactions energy: -32.723 where: short stacking energy: -30.339 Base-Backbone interact. energy: -0.142 local terms energy: -55.454482 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -1.494 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: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -88.325159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.325159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.325159 (E_RNA) where: Base-Base interactions energy: -31.416 where: short stacking energy: -17.092 Base-Backbone interact. energy: -0.546 local terms energy: -56.363041 where: bonds (distance) C4'-P energy: -7.812 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -257.841346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.841346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.841346 (E_RNA) where: Base-Base interactions energy: -164.704 where: short stacking energy: -76.919 Base-Backbone interact. energy: -0.001 local terms energy: -93.136121 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -271.037250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.037250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.037250 (E_RNA) where: Base-Base interactions energy: -179.441 where: short stacking energy: -70.665 Base-Backbone interact. energy: -0.330 local terms energy: -91.266888 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -22.118 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -244.076502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.076502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.076502 (E_RNA) where: Base-Base interactions energy: -170.001 where: short stacking energy: -77.963 Base-Backbone interact. energy: -0.116 local terms energy: -73.959702 where: bonds (distance) C4'-P energy: -6.843 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -19.886 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -244.017568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.017568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.017568 (E_RNA) where: Base-Base interactions energy: -158.688 where: short stacking energy: -69.151 Base-Backbone interact. energy: -0.020 local terms energy: -85.309124 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -22.431 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: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -170.230605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.230605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.230605 (E_RNA) where: Base-Base interactions energy: -95.023 where: short stacking energy: -56.272 Base-Backbone interact. energy: -0.069 local terms energy: -75.138932 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -142.149578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.149578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.149578 (E_RNA) where: Base-Base interactions energy: -80.272 where: short stacking energy: -40.245 Base-Backbone interact. energy: -0.285 local terms energy: -61.592758 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -4.797 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: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -130.878703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.878703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.878703 (E_RNA) where: Base-Base interactions energy: -68.232 where: short stacking energy: -35.477 Base-Backbone interact. energy: -0.854 local terms energy: -61.792786 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -5.674 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: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -104.458579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.458579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.458579 (E_RNA) where: Base-Base interactions energy: -38.938 where: short stacking energy: -29.220 Base-Backbone interact. energy: -0.533 local terms energy: -64.987803 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -88.971225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.971225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.971225 (E_RNA) where: Base-Base interactions energy: -33.795 where: short stacking energy: -30.892 Base-Backbone interact. energy: -0.325 local terms energy: -54.850726 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -2.416 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: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -82.526048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.526048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.526048 (E_RNA) where: Base-Base interactions energy: -28.228 where: short stacking energy: -27.697 Base-Backbone interact. energy: -0.074 local terms energy: -54.224988 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -8.753 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -3.967 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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -275.265143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.265143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.265143 (E_RNA) where: Base-Base interactions energy: -186.079 where: short stacking energy: -80.866 Base-Backbone interact. energy: 0.881 local terms energy: -90.066859 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -21.036 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: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -245.049067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.049067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.049067 (E_RNA) where: Base-Base interactions energy: -158.270 where: short stacking energy: -66.882 Base-Backbone interact. energy: -0.956 local terms energy: -85.823009 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -21.520 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: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -257.057429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.057429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.057429 (E_RNA) where: Base-Base interactions energy: -173.199 where: short stacking energy: -82.670 Base-Backbone interact. energy: -0.001 local terms energy: -83.856992 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -24.014 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: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -222.092737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.092737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.092737 (E_RNA) where: Base-Base interactions energy: -137.259 where: short stacking energy: -72.541 Base-Backbone interact. energy: -0.068 local terms energy: -84.765342 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -9.881 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -23.665 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: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -197.117293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.117293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.117293 (E_RNA) where: Base-Base interactions energy: -116.829 where: short stacking energy: -57.910 Base-Backbone interact. energy: -0.261 local terms energy: -80.026851 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -180.989739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.989739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.989739 (E_RNA) where: Base-Base interactions energy: -99.537 where: short stacking energy: -58.737 Base-Backbone interact. energy: -0.016 local terms energy: -81.437610 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -17.952 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: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -101.834043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.834043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.834043 (E_RNA) where: Base-Base interactions energy: -35.562 where: short stacking energy: -20.923 Base-Backbone interact. energy: 0.733 local terms energy: -67.005431 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -12.241 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: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -123.487974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.487974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.487974 (E_RNA) where: Base-Base interactions energy: -62.344 where: short stacking energy: -33.215 Base-Backbone interact. energy: -0.743 local terms energy: -60.400385 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -2.356 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: 438 Temperature: 1.300000 Total energy: -94.979315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.979315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.979315 (E_RNA) where: Base-Base interactions energy: -36.916 where: short stacking energy: -27.204 Base-Backbone interact. energy: -0.056 local terms energy: -58.007185 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -3.318 tors. eta vs tors. theta energy: -5.889 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: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -86.820748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.820748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.820748 (E_RNA) where: Base-Base interactions energy: -30.437 where: short stacking energy: -27.097 Base-Backbone interact. energy: -0.961 local terms energy: -55.422948 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -9.797 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -3.700 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: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -280.029709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.029709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.029709 (E_RNA) where: Base-Base interactions energy: -186.395 where: short stacking energy: -75.432 Base-Backbone interact. energy: -0.317 local terms energy: -93.317462 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -20.700 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: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -249.838509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.838509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.838509 (E_RNA) where: Base-Base interactions energy: -164.122 where: short stacking energy: -78.368 Base-Backbone interact. energy: -0.019 local terms energy: -85.697228 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -18.816 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: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -246.835034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.835034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.835034 (E_RNA) where: Base-Base interactions energy: -162.031 where: short stacking energy: -77.096 Base-Backbone interact. energy: -0.010 local terms energy: -84.793366 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -23.674 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: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -199.400451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.400451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.400451 (E_RNA) where: Base-Base interactions energy: -119.752 where: short stacking energy: -56.686 Base-Backbone interact. energy: -0.306 local terms energy: -79.341710 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -20.446 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -207.588896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.588896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.588896 (E_RNA) where: Base-Base interactions energy: -128.829 where: short stacking energy: -62.529 Base-Backbone interact. energy: -0.220 local terms energy: -78.539556 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -19.512 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: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -150.234912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.234912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.234912 (E_RNA) where: Base-Base interactions energy: -86.376 where: short stacking energy: -42.031 Base-Backbone interact. energy: -0.402 local terms energy: -63.457467 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -10.043 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: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -104.323500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.323500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.323500 (E_RNA) where: Base-Base interactions energy: -38.529 where: short stacking energy: -38.529 Base-Backbone interact. energy: -0.142 local terms energy: -65.653079 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -129.027544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.027544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.027544 (E_RNA) where: Base-Base interactions energy: -68.434 where: short stacking energy: -35.766 Base-Backbone interact. energy: 0.485 local terms energy: -61.078519 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -4.168 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: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -101.718438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.718438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.718438 (E_RNA) where: Base-Base interactions energy: -34.284 where: short stacking energy: -31.305 Base-Backbone interact. energy: 1.100 local terms energy: -68.534950 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -8.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -91.783896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.783896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.783896 (E_RNA) where: Base-Base interactions energy: -40.807 where: short stacking energy: -29.377 Base-Backbone interact. energy: -0.472 local terms energy: -50.504860 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -271.954796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.954796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.954796 (E_RNA) where: Base-Base interactions energy: -178.981 where: short stacking energy: -88.311 Base-Backbone interact. energy: -0.041 local terms energy: -92.933274 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -22.504 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: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -272.701508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.701508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.701508 (E_RNA) where: Base-Base interactions energy: -186.868 where: short stacking energy: -81.808 Base-Backbone interact. energy: 1.574 local terms energy: -87.406868 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -23.722 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: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -258.170227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.170227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.170227 (E_RNA) where: Base-Base interactions energy: -170.994 where: short stacking energy: -81.878 Base-Backbone interact. energy: -1.182 local terms energy: -85.994575 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -26.335 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: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -217.208197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.208197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.208197 (E_RNA) where: Base-Base interactions energy: -126.286 where: short stacking energy: -79.517 Base-Backbone interact. energy: -0.273 local terms energy: -90.648953 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -22.642 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: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -153.152623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.152623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.152623 (E_RNA) where: Base-Base interactions energy: -87.278 where: short stacking energy: -57.982 Base-Backbone interact. energy: -0.030 local terms energy: -65.844731 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -12.244 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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -201.632117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.632117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.632117 (E_RNA) where: Base-Base interactions energy: -135.900 where: short stacking energy: -58.681 Base-Backbone interact. energy: -0.203 local terms energy: -65.529430 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -17.260 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -136.945730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.945730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.945730 (E_RNA) where: Base-Base interactions energy: -67.921 where: short stacking energy: -39.598 Base-Backbone interact. energy: 1.157 local terms energy: -70.181341 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -7.433 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: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -97.955889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.955889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.955889 (E_RNA) where: Base-Base interactions energy: -36.604 where: short stacking energy: -24.099 Base-Backbone interact. energy: -0.477 local terms energy: -60.874351 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -5.724 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: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -90.787340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.787340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.787340 (E_RNA) where: Base-Base interactions energy: -32.723 where: short stacking energy: -27.011 Base-Backbone interact. energy: -0.430 local terms energy: -57.634795 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -2.815 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: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -126.483162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.483162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.483162 (E_RNA) where: Base-Base interactions energy: -62.180 where: short stacking energy: -36.549 Base-Backbone interact. energy: -0.108 local terms energy: -64.195104 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -10.341 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -259.704987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.704987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.704987 (E_RNA) where: Base-Base interactions energy: -179.835 where: short stacking energy: -87.094 Base-Backbone interact. energy: -0.011 local terms energy: -79.859267 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -21.470 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -265.699600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.699600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.699600 (E_RNA) where: Base-Base interactions energy: -183.140 where: short stacking energy: -79.001 Base-Backbone interact. energy: -0.331 local terms energy: -82.227921 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -254.046808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.046808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.046808 (E_RNA) where: Base-Base interactions energy: -169.415 where: short stacking energy: -77.561 Base-Backbone interact. energy: -0.652 local terms energy: -83.979502 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -18.115 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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -218.122026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.122026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.122026 (E_RNA) where: Base-Base interactions energy: -125.241 where: short stacking energy: -76.412 Base-Backbone interact. energy: -0.550 local terms energy: -92.331393 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -21.695 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: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -146.326805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.326805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.326805 (E_RNA) where: Base-Base interactions energy: -79.351 where: short stacking energy: -49.091 Base-Backbone interact. energy: 0.243 local terms energy: -67.218498 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -10.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -208.515014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.515014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.515014 (E_RNA) where: Base-Base interactions energy: -129.197 where: short stacking energy: -62.378 Base-Backbone interact. energy: -0.273 local terms energy: -79.044597 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -105.831824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.831824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.831824 (E_RNA) where: Base-Base interactions energy: -47.093 where: short stacking energy: -32.574 Base-Backbone interact. energy: -1.517 local terms energy: -57.222523 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -10.746 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: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -110.062876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.062876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.062876 (E_RNA) where: Base-Base interactions energy: -49.782 where: short stacking energy: -32.958 Base-Backbone interact. energy: -0.075 local terms energy: -60.206110 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -0.848 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: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -88.897605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.897605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.897605 (E_RNA) where: Base-Base interactions energy: -29.695 where: short stacking energy: -25.416 Base-Backbone interact. energy: 2.000 local terms energy: -61.202304 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -10.135 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -3.003 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: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -118.526082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.526082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.526082 (E_RNA) where: Base-Base interactions energy: -62.813 where: short stacking energy: -37.275 Base-Backbone interact. energy: 3.530 local terms energy: -59.243304 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -3.406 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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -268.938939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.938939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.938939 (E_RNA) where: Base-Base interactions energy: -183.583 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.177 local terms energy: -85.179031 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -22.735 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: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -254.054313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.054313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.054313 (E_RNA) where: Base-Base interactions energy: -164.361 where: short stacking energy: -76.806 Base-Backbone interact. energy: -0.016 local terms energy: -89.677806 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -239.897461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.897461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.897461 (E_RNA) where: Base-Base interactions energy: -152.670 where: short stacking energy: -65.466 Base-Backbone interact. energy: -0.689 local terms energy: -86.538513 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -225.051567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.051567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.051567 (E_RNA) where: Base-Base interactions energy: -140.973 where: short stacking energy: -70.908 Base-Backbone interact. energy: -0.321 local terms energy: -83.757385 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -14.591 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: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -205.783623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.783623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.783623 (E_RNA) where: Base-Base interactions energy: -139.843 where: short stacking energy: -59.809 Base-Backbone interact. energy: -0.210 local terms energy: -65.731336 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -10.276 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: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -110.712571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.712571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.712571 (E_RNA) where: Base-Base interactions energy: -50.247 where: short stacking energy: -37.830 Base-Backbone interact. energy: -0.473 local terms energy: -59.992798 where: bonds (distance) C4'-P energy: -9.079 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -6.711 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: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -109.871282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.871282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.871282 (E_RNA) where: Base-Base interactions energy: -59.574 where: short stacking energy: -26.353 Base-Backbone interact. energy: -0.836 local terms energy: -49.462016 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -0.024 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: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -92.919479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.919479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.919479 (E_RNA) where: Base-Base interactions energy: -32.440 where: short stacking energy: -31.592 Base-Backbone interact. energy: -0.176 local terms energy: -60.303440 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -10.414 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: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -87.040169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.040169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.040169 (E_RNA) where: Base-Base interactions energy: -32.857 where: short stacking energy: -27.943 Base-Backbone interact. energy: -0.109 local terms energy: -54.073895 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -1.982 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -86.162193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.162193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.162193 (E_RNA) where: Base-Base interactions energy: -32.912 where: short stacking energy: -32.237 Base-Backbone interact. energy: -0.059 local terms energy: -53.190836 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -278.529377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.529377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.529377 (E_RNA) where: Base-Base interactions energy: -185.969 where: short stacking energy: -74.110 Base-Backbone interact. energy: 1.138 local terms energy: -93.697726 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -22.399 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: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -258.045104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.045104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.045104 (E_RNA) where: Base-Base interactions energy: -169.836 where: short stacking energy: -82.312 Base-Backbone interact. energy: -0.066 local terms energy: -88.142534 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -22.017 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: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -241.539978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.539978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.539978 (E_RNA) where: Base-Base interactions energy: -163.656 where: short stacking energy: -70.063 Base-Backbone interact. energy: -0.275 local terms energy: -77.608772 where: bonds (distance) C4'-P energy: -8.880 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -21.098 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: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -229.625278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.625278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.625278 (E_RNA) where: Base-Base interactions energy: -142.323 where: short stacking energy: -66.692 Base-Backbone interact. energy: -0.795 local terms energy: -86.507038 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -16.467 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -209.673888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.673888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.673888 (E_RNA) where: Base-Base interactions energy: -132.871 where: short stacking energy: -56.176 Base-Backbone interact. energy: -0.095 local terms energy: -76.707702 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -11.514 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: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -132.286848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.286848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.286848 (E_RNA) where: Base-Base interactions energy: -69.164 where: short stacking energy: -31.706 Base-Backbone interact. energy: 0.138 local terms energy: -63.260502 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -102.185945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.185945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.185945 (E_RNA) where: Base-Base interactions energy: -41.168 where: short stacking energy: -36.334 Base-Backbone interact. energy: -2.337 local terms energy: -58.680540 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -2.249 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: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -95.921728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.921728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.921728 (E_RNA) where: Base-Base interactions energy: -33.344 where: short stacking energy: -28.556 Base-Backbone interact. energy: -0.369 local terms energy: -62.208687 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -98.024207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.024207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.024207 (E_RNA) where: Base-Base interactions energy: -44.144 where: short stacking energy: -30.616 Base-Backbone interact. energy: -0.321 local terms energy: -53.559135 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -5.030 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: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -86.561667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.561667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.561667 (E_RNA) where: Base-Base interactions energy: -44.870 where: short stacking energy: -39.709 Base-Backbone interact. energy: 1.399 local terms energy: -43.090765 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -2.039 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: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -272.729639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.729639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.729639 (E_RNA) where: Base-Base interactions energy: -182.570 where: short stacking energy: -74.570 Base-Backbone interact. energy: -0.737 local terms energy: -89.423200 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -21.922 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: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -246.820845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.820845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.820845 (E_RNA) where: Base-Base interactions energy: -158.373 where: short stacking energy: -71.726 Base-Backbone interact. energy: -0.146 local terms energy: -88.302078 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -21.289 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: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -251.512726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.512726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.512726 (E_RNA) where: Base-Base interactions energy: -163.255 where: short stacking energy: -70.500 Base-Backbone interact. energy: 1.927 local terms energy: -90.184898 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -18.803 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: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -244.872902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.872902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.872902 (E_RNA) where: Base-Base interactions energy: -163.810 where: short stacking energy: -69.220 Base-Backbone interact. energy: -0.781 local terms energy: -80.282119 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -17.342 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: 444 Temperature: 1.100000 Total energy: -234.333946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.333946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.333946 (E_RNA) where: Base-Base interactions energy: -163.853 where: short stacking energy: -67.463 Base-Backbone interact. energy: -0.011 local terms energy: -70.469896 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -8.239 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -104.715235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.715235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.715235 (E_RNA) where: Base-Base interactions energy: -39.777 where: short stacking energy: -37.403 Base-Backbone interact. energy: -0.594 local terms energy: -64.343549 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -5.533 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: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -108.267554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.267554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.267554 (E_RNA) where: Base-Base interactions energy: -42.023 where: short stacking energy: -41.217 Base-Backbone interact. energy: -0.133 local terms energy: -66.111403 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -8.603 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: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -99.643699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.643699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.643699 (E_RNA) where: Base-Base interactions energy: -25.436 where: short stacking energy: -22.622 Base-Backbone interact. energy: -0.172 local terms energy: -74.036144 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -6.156 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: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -90.000877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.000877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.000877 (E_RNA) where: Base-Base interactions energy: -37.439 where: short stacking energy: -23.166 Base-Backbone interact. energy: -0.228 local terms energy: -52.333338 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: 5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -93.041788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.041788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.041788 (E_RNA) where: Base-Base interactions energy: -31.562 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.145 local terms energy: -61.335063 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -6.559 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: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -271.810584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.810584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.810584 (E_RNA) where: Base-Base interactions energy: -189.864 where: short stacking energy: -71.785 Base-Backbone interact. energy: -0.497 local terms energy: -81.449788 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -264.497435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.497435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.497435 (E_RNA) where: Base-Base interactions energy: -174.810 where: short stacking energy: -87.257 Base-Backbone interact. energy: 0.400 local terms energy: -90.086987 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -25.157 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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -228.983958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.983958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.983958 (E_RNA) where: Base-Base interactions energy: -148.711 where: short stacking energy: -66.629 Base-Backbone interact. energy: -0.598 local terms energy: -79.675429 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -20.794 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: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -231.566451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.566451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.566451 (E_RNA) where: Base-Base interactions energy: -156.151 where: short stacking energy: -66.857 Base-Backbone interact. energy: -0.338 local terms energy: -75.076950 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -12.495 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: 445 Temperature: 1.100000 Total energy: -226.811051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.811051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.811051 (E_RNA) where: Base-Base interactions energy: -156.110 where: short stacking energy: -68.894 Base-Backbone interact. energy: -0.445 local terms energy: -70.256159 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -14.825 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -126.115937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.115937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.115937 (E_RNA) where: Base-Base interactions energy: -53.333 where: short stacking energy: -53.333 Base-Backbone interact. energy: -0.037 local terms energy: -72.746414 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -16.222 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -105.596514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.596514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.596514 (E_RNA) where: Base-Base interactions energy: -45.570 where: short stacking energy: -35.135 Base-Backbone interact. energy: -0.151 local terms energy: -59.876282 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -7.073 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: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -96.789658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.789658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.789658 (E_RNA) where: Base-Base interactions energy: -44.362 where: short stacking energy: -36.599 Base-Backbone interact. energy: -0.398 local terms energy: -52.029948 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -3.692 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: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -92.450587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.450587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.450587 (E_RNA) where: Base-Base interactions energy: -30.294 where: short stacking energy: -30.294 Base-Backbone interact. energy: -0.240 local terms energy: -61.917225 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -81.027052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.027052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.027052 (E_RNA) where: Base-Base interactions energy: -31.013 where: short stacking energy: -30.651 Base-Backbone interact. energy: -0.294 local terms energy: -49.720736 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -0.108 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: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -277.818972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.818972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.818972 (E_RNA) where: Base-Base interactions energy: -177.940 where: short stacking energy: -86.228 Base-Backbone interact. energy: -1.054 local terms energy: -98.824575 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -27.946 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: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -262.777395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.777395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.777395 (E_RNA) where: Base-Base interactions energy: -169.299 where: short stacking energy: -72.898 Base-Backbone interact. energy: 0.460 local terms energy: -93.938349 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -22.336 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: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -245.977516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.977516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.977516 (E_RNA) where: Base-Base interactions energy: -156.966 where: short stacking energy: -73.093 Base-Backbone interact. energy: -0.002 local terms energy: -89.009056 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -24.295 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: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -233.275144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.275144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.275144 (E_RNA) where: Base-Base interactions energy: -152.241 where: short stacking energy: -70.472 Base-Backbone interact. energy: -0.300 local terms energy: -80.733784 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -193.337224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.337224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.337224 (E_RNA) where: Base-Base interactions energy: -117.992 where: short stacking energy: -51.081 Base-Backbone interact. energy: -0.893 local terms energy: -74.452112 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -133.769889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.769889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.769889 (E_RNA) where: Base-Base interactions energy: -60.650 where: short stacking energy: -43.381 Base-Backbone interact. energy: -0.454 local terms energy: -72.665897 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -13.217 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -96.440519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.440519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.440519 (E_RNA) where: Base-Base interactions energy: -34.232 where: short stacking energy: -19.061 Base-Backbone interact. energy: -1.405 local terms energy: -60.803897 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -12.969 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: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -98.034503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.034503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.034503 (E_RNA) where: Base-Base interactions energy: -30.364 where: short stacking energy: -30.364 Base-Backbone interact. energy: -0.719 local terms energy: -66.952005 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -11.497 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: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -93.443690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.443690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.443690 (E_RNA) where: Base-Base interactions energy: -31.824 where: short stacking energy: -27.818 Base-Backbone interact. energy: -1.427 local terms energy: -60.192531 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -81.847479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.847479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.847479 (E_RNA) where: Base-Base interactions energy: -20.292 where: short stacking energy: -16.198 Base-Backbone interact. energy: 0.234 local terms energy: -61.789868 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -257.926847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.926847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.926847 (E_RNA) where: Base-Base interactions energy: -171.821 where: short stacking energy: -86.748 Base-Backbone interact. energy: -0.014 local terms energy: -86.091660 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -19.800 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: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -260.959099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.959099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.959099 (E_RNA) where: Base-Base interactions energy: -170.103 where: short stacking energy: -87.510 Base-Backbone interact. energy: -1.311 local terms energy: -89.545364 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -244.592051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.592051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.592051 (E_RNA) where: Base-Base interactions energy: -154.900 where: short stacking energy: -80.979 Base-Backbone interact. energy: -0.028 local terms energy: -89.664164 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -26.454 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: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -205.706160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.706160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.706160 (E_RNA) where: Base-Base interactions energy: -135.736 where: short stacking energy: -59.021 Base-Backbone interact. energy: -0.184 local terms energy: -69.786351 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -9.486 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: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -196.599777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.599777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.599777 (E_RNA) where: Base-Base interactions energy: -113.379 where: short stacking energy: -59.558 Base-Backbone interact. energy: -0.047 local terms energy: -83.173032 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -115.977198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.977198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.977198 (E_RNA) where: Base-Base interactions energy: -55.260 where: short stacking energy: -29.212 Base-Backbone interact. energy: -0.244 local terms energy: -60.472946 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -0.858 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: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -127.298480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.298480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.298480 (E_RNA) where: Base-Base interactions energy: -56.196 where: short stacking energy: -32.514 Base-Backbone interact. energy: -0.107 local terms energy: -70.995215 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -10.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -92.890430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.890430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.890430 (E_RNA) where: Base-Base interactions energy: -37.878 where: short stacking energy: -32.417 Base-Backbone interact. energy: -0.129 local terms energy: -54.884118 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: 1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -91.581041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.581041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.581041 (E_RNA) where: Base-Base interactions energy: -32.470 where: short stacking energy: -30.816 Base-Backbone interact. energy: -0.448 local terms energy: -58.662572 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -4.082 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: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -83.069232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.069232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.069232 (E_RNA) where: Base-Base interactions energy: -30.718 where: short stacking energy: -24.884 Base-Backbone interact. energy: -0.444 local terms energy: -51.906748 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: 2.116 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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -259.672950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.672950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.672950 (E_RNA) where: Base-Base interactions energy: -170.239 where: short stacking energy: -81.442 Base-Backbone interact. energy: -0.904 local terms energy: -88.529848 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -25.309 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: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -261.708343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.708343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.708343 (E_RNA) where: Base-Base interactions energy: -170.254 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.004 local terms energy: -91.449901 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -23.529 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: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -222.100027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.100027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.100027 (E_RNA) where: Base-Base interactions energy: -148.472 where: short stacking energy: -60.819 Base-Backbone interact. energy: -0.266 local terms energy: -73.362023 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -218.257062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.257062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.257062 (E_RNA) where: Base-Base interactions energy: -140.456 where: short stacking energy: -60.678 Base-Backbone interact. energy: -0.077 local terms energy: -77.723570 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -15.975 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: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -205.304900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.304900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.304900 (E_RNA) where: Base-Base interactions energy: -130.490 where: short stacking energy: -57.162 Base-Backbone interact. energy: 0.928 local terms energy: -75.743183 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -13.912 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: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -108.684049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.684049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.684049 (E_RNA) where: Base-Base interactions energy: -42.049 where: short stacking energy: -32.560 Base-Backbone interact. energy: -0.507 local terms energy: -66.128374 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -1.130 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: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -97.693691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.693691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.693691 (E_RNA) where: Base-Base interactions energy: -38.721 where: short stacking energy: -30.416 Base-Backbone interact. energy: -0.124 local terms energy: -58.848970 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: 1.187 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: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -86.133034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.133034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.133034 (E_RNA) where: Base-Base interactions energy: -25.382 where: short stacking energy: -25.398 Base-Backbone interact. energy: 0.243 local terms energy: -60.993664 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -2.364 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: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -96.140489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.140489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.140489 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -28.390 Base-Backbone interact. energy: -0.168 local terms energy: -56.709734 where: bonds (distance) C4'-P energy: -6.796 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -14.150 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: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -84.550490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.550490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.550490 (E_RNA) where: Base-Base interactions energy: -23.564 where: short stacking energy: -17.246 Base-Backbone interact. energy: -0.116 local terms energy: -60.870251 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -1.196 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: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -273.355839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.355839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.355839 (E_RNA) where: Base-Base interactions energy: -174.704 where: short stacking energy: -79.738 Base-Backbone interact. energy: -0.797 local terms energy: -97.854893 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -24.087 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: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -238.697408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.697408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.697408 (E_RNA) where: Base-Base interactions energy: -157.266 where: short stacking energy: -70.417 Base-Backbone interact. energy: -0.609 local terms energy: -80.822429 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -244.413583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.413583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.413583 (E_RNA) where: Base-Base interactions energy: -160.582 where: short stacking energy: -81.653 Base-Backbone interact. energy: -0.002 local terms energy: -83.829202 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -23.992 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: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -203.021976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.021976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.021976 (E_RNA) where: Base-Base interactions energy: -121.459 where: short stacking energy: -63.103 Base-Backbone interact. energy: -0.020 local terms energy: -81.542851 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -18.030 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: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -209.307541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.307541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.307541 (E_RNA) where: Base-Base interactions energy: -124.629 where: short stacking energy: -50.711 Base-Backbone interact. energy: -0.012 local terms energy: -84.666719 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -15.311 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: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -102.174144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.174144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.174144 (E_RNA) where: Base-Base interactions energy: -31.894 where: short stacking energy: -29.370 Base-Backbone interact. energy: -0.716 local terms energy: -69.564639 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -2.946 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: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -134.453784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.453784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.453784 (E_RNA) where: Base-Base interactions energy: -72.617 where: short stacking energy: -37.131 Base-Backbone interact. energy: -0.646 local terms energy: -61.191271 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -6.602 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -95.549806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.549806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.549806 (E_RNA) where: Base-Base interactions energy: -29.214 where: short stacking energy: -27.717 Base-Backbone interact. energy: -0.076 local terms energy: -66.260599 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -2.362 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: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -113.140965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.140965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.140965 (E_RNA) where: Base-Base interactions energy: -46.931 where: short stacking energy: -26.824 Base-Backbone interact. energy: -0.983 local terms energy: -65.227337 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -5.002 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: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -87.819514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.819514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.819514 (E_RNA) where: Base-Base interactions energy: -38.559 where: short stacking energy: -26.324 Base-Backbone interact. energy: -0.290 local terms energy: -48.970017 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -6.687 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: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -272.867114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.867114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.867114 (E_RNA) where: Base-Base interactions energy: -180.870 where: short stacking energy: -77.617 Base-Backbone interact. energy: 0.286 local terms energy: -92.282916 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -22.857 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: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -236.310874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.310874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.310874 (E_RNA) where: Base-Base interactions energy: -149.932 where: short stacking energy: -71.572 Base-Backbone interact. energy: -0.384 local terms energy: -85.995146 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -18.413 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: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -254.988313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.988313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.988313 (E_RNA) where: Base-Base interactions energy: -176.047 where: short stacking energy: -72.970 Base-Backbone interact. energy: 0.745 local terms energy: -79.686400 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -20.753 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: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -201.265716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.265716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.265716 (E_RNA) where: Base-Base interactions energy: -129.419 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.100 local terms energy: -71.746770 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -16.532 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: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -208.810633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.810633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.810633 (E_RNA) where: Base-Base interactions energy: -128.222 where: short stacking energy: -60.777 Base-Backbone interact. energy: -0.027 local terms energy: -80.562296 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -20.727 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: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -112.581977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.581977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.581977 (E_RNA) where: Base-Base interactions energy: -49.322 where: short stacking energy: -46.241 Base-Backbone interact. energy: 0.398 local terms energy: -63.657613 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -6.101 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: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -131.289364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.289364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.289364 (E_RNA) where: Base-Base interactions energy: -65.748 where: short stacking energy: -26.012 Base-Backbone interact. energy: -0.175 local terms energy: -65.365878 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -0.480 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: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -94.387209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.387209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.387209 (E_RNA) where: Base-Base interactions energy: -31.085 where: short stacking energy: -17.216 Base-Backbone interact. energy: -0.923 local terms energy: -62.379535 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -14.548 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -107.199143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.199143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.199143 (E_RNA) where: Base-Base interactions energy: -40.420 where: short stacking energy: -34.832 Base-Backbone interact. energy: -0.604 local terms energy: -66.174814 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -6.191 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: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -86.598820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.598820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.598820 (E_RNA) where: Base-Base interactions energy: -39.486 where: short stacking energy: -26.138 Base-Backbone interact. energy: -0.168 local terms energy: -46.944175 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -1.191 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: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -273.134312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.134312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.134312 (E_RNA) where: Base-Base interactions energy: -180.601 where: short stacking energy: -74.254 Base-Backbone interact. energy: -0.657 local terms energy: -91.877111 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -263.591044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.591044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.591044 (E_RNA) where: Base-Base interactions energy: -165.892 where: short stacking energy: -81.791 Base-Backbone interact. energy: -0.355 local terms energy: -97.343786 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -25.390 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: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -238.859849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.859849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.859849 (E_RNA) where: Base-Base interactions energy: -152.073 where: short stacking energy: -69.394 Base-Backbone interact. energy: -0.362 local terms energy: -86.424598 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -206.096104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.096104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.096104 (E_RNA) where: Base-Base interactions energy: -131.211 where: short stacking energy: -63.682 Base-Backbone interact. energy: -0.672 local terms energy: -74.213258 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -19.231 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -222.033328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.033328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.033328 (E_RNA) where: Base-Base interactions energy: -141.747 where: short stacking energy: -71.601 Base-Backbone interact. energy: -0.959 local terms energy: -79.326723 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -21.418 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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -151.658366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.658366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.658366 (E_RNA) where: Base-Base interactions energy: -94.885 where: short stacking energy: -45.270 Base-Backbone interact. energy: 0.213 local terms energy: -56.986862 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -8.715 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -114.375952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.375952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.375952 (E_RNA) where: Base-Base interactions energy: -54.390 where: short stacking energy: -21.476 Base-Backbone interact. energy: -0.636 local terms energy: -59.350096 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: 2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -105.951716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.951716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.951716 (E_RNA) where: Base-Base interactions energy: -36.598 where: short stacking energy: -29.799 Base-Backbone interact. energy: -1.247 local terms energy: -68.106202 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -3.049 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: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -108.035146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.035146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.035146 (E_RNA) where: Base-Base interactions energy: -47.290 where: short stacking energy: -32.368 Base-Backbone interact. energy: -0.076 local terms energy: -60.669723 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -11.391 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: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -89.278517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.278517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.278517 (E_RNA) where: Base-Base interactions energy: -35.734 where: short stacking energy: -35.734 Base-Backbone interact. energy: -0.270 local terms energy: -53.274950 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -3.696 tors. eta vs tors. theta energy: -2.788 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: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -265.577127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.577127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.577127 (E_RNA) where: Base-Base interactions energy: -173.868 where: short stacking energy: -80.535 Base-Backbone interact. energy: -0.104 local terms energy: -91.604541 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -268.751433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.751433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.751433 (E_RNA) where: Base-Base interactions energy: -175.064 where: short stacking energy: -85.277 Base-Backbone interact. energy: -0.843 local terms energy: -92.844173 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -14.742 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: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -233.304464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.304464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.304464 (E_RNA) where: Base-Base interactions energy: -152.632 where: short stacking energy: -66.252 Base-Backbone interact. energy: 0.474 local terms energy: -81.145976 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -12.382 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: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -200.933988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.933988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.933988 (E_RNA) where: Base-Base interactions energy: -128.252 where: short stacking energy: -62.827 Base-Backbone interact. energy: -0.051 local terms energy: -72.630600 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -13.760 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: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -210.877712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.877712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.877712 (E_RNA) where: Base-Base interactions energy: -129.975 where: short stacking energy: -57.791 Base-Backbone interact. energy: 0.792 local terms energy: -81.694527 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -20.084 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: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -160.589117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.589117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.589117 (E_RNA) where: Base-Base interactions energy: -88.152 where: short stacking energy: -51.478 Base-Backbone interact. energy: -0.741 local terms energy: -71.696147 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -11.740 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: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -107.590934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.590934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.590934 (E_RNA) where: Base-Base interactions energy: -46.557 where: short stacking energy: -42.195 Base-Backbone interact. energy: -0.278 local terms energy: -60.755653 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -109.599464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.599464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.599464 (E_RNA) where: Base-Base interactions energy: -47.900 where: short stacking energy: -25.788 Base-Backbone interact. energy: 1.467 local terms energy: -63.165655 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -4.790 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: 452 Temperature: 1.300000 Total energy: -101.110491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.110491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.110491 (E_RNA) where: Base-Base interactions energy: -37.248 where: short stacking energy: -23.187 Base-Backbone interact. energy: -0.356 local terms energy: -63.506568 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -78.868907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.868907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.868907 (E_RNA) where: Base-Base interactions energy: -23.333 where: short stacking energy: -21.168 Base-Backbone interact. energy: -0.214 local terms energy: -55.321710 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: 5.090 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: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -267.569750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.569750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.569750 (E_RNA) where: Base-Base interactions energy: -177.455 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.104 local terms energy: -90.011225 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -21.635 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: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -265.730424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.730424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.730424 (E_RNA) where: Base-Base interactions energy: -179.523 where: short stacking energy: -78.653 Base-Backbone interact. energy: -0.418 local terms energy: -85.788881 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -226.789059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.789059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.789059 (E_RNA) where: Base-Base interactions energy: -150.077 where: short stacking energy: -57.997 Base-Backbone interact. energy: -0.621 local terms energy: -76.090714 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -17.117 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: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -233.163941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.163941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.163941 (E_RNA) where: Base-Base interactions energy: -139.428 where: short stacking energy: -73.793 Base-Backbone interact. energy: -0.069 local terms energy: -93.666390 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -23.599 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: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -202.904521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.904521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.904521 (E_RNA) where: Base-Base interactions energy: -122.048 where: short stacking energy: -59.917 Base-Backbone interact. energy: -0.033 local terms energy: -80.824371 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -114.248878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.248878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.248878 (E_RNA) where: Base-Base interactions energy: -43.966 where: short stacking energy: -35.915 Base-Backbone interact. energy: -0.313 local terms energy: -69.969532 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -8.237 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -144.726420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.726420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.726420 (E_RNA) where: Base-Base interactions energy: -83.606 where: short stacking energy: -41.048 Base-Backbone interact. energy: -0.426 local terms energy: -60.694224 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -8.533 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -13.586 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: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -92.673909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.673909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.673909 (E_RNA) where: Base-Base interactions energy: -31.942 where: short stacking energy: -20.684 Base-Backbone interact. energy: -0.671 local terms energy: -60.060545 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -11.328 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: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -106.433232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.433232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.433232 (E_RNA) where: Base-Base interactions energy: -35.772 where: short stacking energy: -33.768 Base-Backbone interact. energy: -0.014 local terms energy: -70.647251 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -8.551 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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -87.819613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.819613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.819613 (E_RNA) where: Base-Base interactions energy: -37.475 where: short stacking energy: -36.419 Base-Backbone interact. energy: 0.722 local terms energy: -51.067061 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -267.903978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.903978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.903978 (E_RNA) where: Base-Base interactions energy: -171.101 where: short stacking energy: -76.648 Base-Backbone interact. energy: -1.450 local terms energy: -95.352118 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -24.644 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: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -255.340745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.340745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.340745 (E_RNA) where: Base-Base interactions energy: -160.678 where: short stacking energy: -75.902 Base-Backbone interact. energy: -0.321 local terms energy: -94.341321 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -21.913 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: 454 Temperature: 1.000000 Total energy: -236.086626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.086626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.086626 (E_RNA) where: Base-Base interactions energy: -148.061 where: short stacking energy: -71.403 Base-Backbone interact. energy: -0.011 local terms energy: -88.014328 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -20.054 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: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -232.114922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.114922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.114922 (E_RNA) where: Base-Base interactions energy: -158.622 where: short stacking energy: -72.167 Base-Backbone interact. energy: -0.261 local terms energy: -73.231762 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -17.009 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: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -221.706637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.706637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.706637 (E_RNA) where: Base-Base interactions energy: -137.218 where: short stacking energy: -66.022 Base-Backbone interact. energy: -0.019 local terms energy: -84.469766 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -120.716288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.716288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.716288 (E_RNA) where: Base-Base interactions energy: -50.911 where: short stacking energy: -33.962 Base-Backbone interact. energy: -0.286 local terms energy: -69.520080 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -1.947 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -148.826607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.826607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.826607 (E_RNA) where: Base-Base interactions energy: -83.350 where: short stacking energy: -52.241 Base-Backbone interact. energy: -0.020 local terms energy: -65.456649 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -14.437 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: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -101.259514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.259514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.259514 (E_RNA) where: Base-Base interactions energy: -45.662 where: short stacking energy: -31.957 Base-Backbone interact. energy: -0.963 local terms energy: -54.634890 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -2.676 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: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -101.365244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.365244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.365244 (E_RNA) where: Base-Base interactions energy: -40.671 where: short stacking energy: -28.907 Base-Backbone interact. energy: 0.258 local terms energy: -60.952316 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -8.730 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: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -99.117842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.117842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.117842 (E_RNA) where: Base-Base interactions energy: -44.515 where: short stacking energy: -44.515 Base-Backbone interact. energy: -0.105 local terms energy: -54.497743 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -6.539 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: 455 Temperature: 0.900000 Total energy: -278.712449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.712449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.712449 (E_RNA) where: Base-Base interactions energy: -192.196 where: short stacking energy: -76.118 Base-Backbone interact. energy: 3.067 local terms energy: -89.583447 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -21.170 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: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -248.165613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.165613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.165613 (E_RNA) where: Base-Base interactions energy: -164.913 where: short stacking energy: -75.439 Base-Backbone interact. energy: -0.005 local terms energy: -83.247288 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -18.539 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: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -258.342023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.342023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.342023 (E_RNA) where: Base-Base interactions energy: -170.416 where: short stacking energy: -74.993 Base-Backbone interact. energy: -0.917 local terms energy: -87.008757 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -234.185681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.185681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.185681 (E_RNA) where: Base-Base interactions energy: -155.843 where: short stacking energy: -72.632 Base-Backbone interact. energy: -0.038 local terms energy: -78.305302 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -199.812886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.812886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.812886 (E_RNA) where: Base-Base interactions energy: -126.245 where: short stacking energy: -49.300 Base-Backbone interact. energy: -1.117 local terms energy: -72.451736 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -9.815 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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -160.433808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.433808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.433808 (E_RNA) where: Base-Base interactions energy: -89.468 where: short stacking energy: -44.284 Base-Backbone interact. energy: -0.400 local terms energy: -70.566593 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -8.361 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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -117.670530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.670530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.670530 (E_RNA) where: Base-Base interactions energy: -52.788 where: short stacking energy: -49.611 Base-Backbone interact. energy: -0.274 local terms energy: -64.609286 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -7.341 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: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -92.927800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.927800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.927800 (E_RNA) where: Base-Base interactions energy: -35.443 where: short stacking energy: -34.998 Base-Backbone interact. energy: -0.217 local terms energy: -57.268058 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -8.384 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -84.531750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.531750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.531750 (E_RNA) where: Base-Base interactions energy: -36.585 where: short stacking energy: -34.921 Base-Backbone interact. energy: -0.307 local terms energy: -47.639686 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -1.883 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: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -96.164222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.164222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.164222 (E_RNA) where: Base-Base interactions energy: -36.070 where: short stacking energy: -29.412 Base-Backbone interact. energy: -0.188 local terms energy: -59.906376 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -5.007 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -274.134339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.134339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.134339 (E_RNA) where: Base-Base interactions energy: -178.754 where: short stacking energy: -76.798 Base-Backbone interact. energy: 1.071 local terms energy: -96.450845 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -22.660 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: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -245.943854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.943854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.943854 (E_RNA) where: Base-Base interactions energy: -153.636 where: short stacking energy: -75.226 Base-Backbone interact. energy: -0.071 local terms energy: -92.235982 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -23.362 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: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -236.531477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.531477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.531477 (E_RNA) where: Base-Base interactions energy: -150.836 where: short stacking energy: -65.207 Base-Backbone interact. energy: 0.009 local terms energy: -85.704229 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -18.596 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: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -234.801247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.801247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.801247 (E_RNA) where: Base-Base interactions energy: -152.453 where: short stacking energy: -69.341 Base-Backbone interact. energy: 0.677 local terms energy: -83.024889 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -158.494564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.494564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.494564 (E_RNA) where: Base-Base interactions energy: -95.524 where: short stacking energy: -52.930 Base-Backbone interact. energy: -0.392 local terms energy: -62.578579 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -8.951 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -12.765 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: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -148.244937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.244937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.244937 (E_RNA) where: Base-Base interactions energy: -88.652 where: short stacking energy: -44.433 Base-Backbone interact. energy: -0.711 local terms energy: -58.881421 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -110.133080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.133080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.133080 (E_RNA) where: Base-Base interactions energy: -44.933 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.099 local terms energy: -65.101360 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -99.241291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.241291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.241291 (E_RNA) where: Base-Base interactions energy: -33.236 where: short stacking energy: -33.236 Base-Backbone interact. energy: 1.579 local terms energy: -67.584427 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -13.248 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: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -93.950285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.950285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.950285 (E_RNA) where: Base-Base interactions energy: -39.006 where: short stacking energy: -34.574 Base-Backbone interact. energy: 0.032 local terms energy: -54.976234 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -6.902 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: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -87.147437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.147437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.147437 (E_RNA) where: Base-Base interactions energy: -42.264 where: short stacking energy: -40.419 Base-Backbone interact. energy: 2.982 local terms energy: -47.865196 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -8.192 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -3.807 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: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -266.296794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.296794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.296794 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -82.128 Base-Backbone interact. energy: 0.124 local terms energy: -94.709729 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -255.701310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.701310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.701310 (E_RNA) where: Base-Base interactions energy: -166.496 where: short stacking energy: -81.278 Base-Backbone interact. energy: 0.670 local terms energy: -89.875320 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -23.925 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: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -226.910126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.910126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.910126 (E_RNA) where: Base-Base interactions energy: -141.346 where: short stacking energy: -63.864 Base-Backbone interact. energy: 0.067 local terms energy: -85.630718 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -18.710 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: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -244.276095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.276095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.276095 (E_RNA) where: Base-Base interactions energy: -155.385 where: short stacking energy: -74.997 Base-Backbone interact. energy: -0.050 local terms energy: -88.840598 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -22.634 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: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -163.829677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.829677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.829677 (E_RNA) where: Base-Base interactions energy: -103.333 where: short stacking energy: -48.888 Base-Backbone interact. energy: -0.238 local terms energy: -60.258668 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -4.490 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: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -161.811323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.811323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.811323 (E_RNA) where: Base-Base interactions energy: -92.672 where: short stacking energy: -51.442 Base-Backbone interact. energy: -0.739 local terms energy: -68.400549 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -11.439 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: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -99.246841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.246841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.246841 (E_RNA) where: Base-Base interactions energy: -41.899 where: short stacking energy: -28.501 Base-Backbone interact. energy: -0.108 local terms energy: -57.239623 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -10.133 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: 1.940 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: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -92.667801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.667801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.667801 (E_RNA) where: Base-Base interactions energy: -45.423 where: short stacking energy: -38.638 Base-Backbone interact. energy: 0.572 local terms energy: -47.816511 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -88.354293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.354293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.354293 (E_RNA) where: Base-Base interactions energy: -26.513 where: short stacking energy: -26.513 Base-Backbone interact. energy: 0.558 local terms energy: -62.399603 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -92.429345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.429345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.429345 (E_RNA) where: Base-Base interactions energy: -29.407 where: short stacking energy: -26.018 Base-Backbone interact. energy: -0.010 local terms energy: -63.012368 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -5.149 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: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -276.125112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.125112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.125112 (E_RNA) where: Base-Base interactions energy: -188.296 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.255 local terms energy: -87.573458 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -23.994 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: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -251.452831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.452831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.452831 (E_RNA) where: Base-Base interactions energy: -169.156 where: short stacking energy: -67.343 Base-Backbone interact. energy: -0.153 local terms energy: -82.143871 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -19.721 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: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -240.539739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.539739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.539739 (E_RNA) where: Base-Base interactions energy: -163.535 where: short stacking energy: -71.288 Base-Backbone interact. energy: -0.933 local terms energy: -76.071320 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -233.264918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.264918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.264918 (E_RNA) where: Base-Base interactions energy: -159.767 where: short stacking energy: -58.892 Base-Backbone interact. energy: -0.092 local terms energy: -73.406076 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -12.842 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -155.657211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.657211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.657211 (E_RNA) where: Base-Base interactions energy: -85.880 where: short stacking energy: -48.632 Base-Backbone interact. energy: -0.168 local terms energy: -69.608595 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -12.948 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: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -158.450582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.450582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.450582 (E_RNA) where: Base-Base interactions energy: -95.631 where: short stacking energy: -41.102 Base-Backbone interact. energy: -0.182 local terms energy: -62.637521 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -113.960306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.960306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.960306 (E_RNA) where: Base-Base interactions energy: -42.134 where: short stacking energy: -38.057 Base-Backbone interact. energy: -0.166 local terms energy: -71.660079 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -107.262501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.262501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.262501 (E_RNA) where: Base-Base interactions energy: -63.752 where: short stacking energy: -32.517 Base-Backbone interact. energy: -0.273 local terms energy: -43.237099 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -11.214 flat angles C4'-P-C4' energy: -8.197 flat angles P-C4'-P energy: -2.018 tors. eta vs tors. theta energy: -3.798 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: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -93.831777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.831777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.831777 (E_RNA) where: Base-Base interactions energy: -41.439 where: short stacking energy: -28.428 Base-Backbone interact. energy: 4.504 local terms energy: -56.896759 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -14.719 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: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -84.902901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.902901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.902901 (E_RNA) where: Base-Base interactions energy: -36.604 where: short stacking energy: -30.823 Base-Backbone interact. energy: 3.527 local terms energy: -51.825797 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -3.981 tors. eta vs tors. theta energy: 1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -282.965934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.965934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.965934 (E_RNA) where: Base-Base interactions energy: -187.241 where: short stacking energy: -79.753 Base-Backbone interact. energy: -0.494 local terms energy: -95.231150 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -247.841154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.841154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.841154 (E_RNA) where: Base-Base interactions energy: -161.274 where: short stacking energy: -69.484 Base-Backbone interact. energy: -0.098 local terms energy: -86.468332 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -21.258 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: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -248.764983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.764983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.764983 (E_RNA) where: Base-Base interactions energy: -166.016 where: short stacking energy: -75.753 Base-Backbone interact. energy: -0.117 local terms energy: -82.632377 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -21.550 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: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -224.378412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.378412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.378412 (E_RNA) where: Base-Base interactions energy: -159.191 where: short stacking energy: -71.862 Base-Backbone interact. energy: 0.054 local terms energy: -65.240928 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -16.391 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: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -162.957883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.957883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.957883 (E_RNA) where: Base-Base interactions energy: -93.363 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.532 local terms energy: -69.062875 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -10.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -136.964685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.964685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.964685 (E_RNA) where: Base-Base interactions energy: -68.962 where: short stacking energy: -26.339 Base-Backbone interact. energy: 0.872 local terms energy: -68.875398 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -108.927829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.927829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.927829 (E_RNA) where: Base-Base interactions energy: -43.667 where: short stacking energy: -42.062 Base-Backbone interact. energy: -0.482 local terms energy: -64.779602 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -99.182813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.182813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.182813 (E_RNA) where: Base-Base interactions energy: -36.464 where: short stacking energy: -30.175 Base-Backbone interact. energy: -0.101 local terms energy: -62.617640 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -3.203 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: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -95.056151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.056151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.056151 (E_RNA) where: Base-Base interactions energy: -33.736 where: short stacking energy: -33.736 Base-Backbone interact. energy: -0.622 local terms energy: -60.698233 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -9.022 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: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -104.850816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.850816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.850816 (E_RNA) where: Base-Base interactions energy: -48.982 where: short stacking energy: -22.617 Base-Backbone interact. energy: -0.607 local terms energy: -55.262476 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -4.009 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: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -271.804763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.804763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.804763 (E_RNA) where: Base-Base interactions energy: -183.463 where: short stacking energy: -77.535 Base-Backbone interact. energy: -1.003 local terms energy: -87.338163 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -252.043215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.043215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.043215 (E_RNA) where: Base-Base interactions energy: -167.241 where: short stacking energy: -82.427 Base-Backbone interact. energy: -0.173 local terms energy: -84.629083 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -20.882 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: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -256.071300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.071300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.071300 (E_RNA) where: Base-Base interactions energy: -172.632 where: short stacking energy: -76.390 Base-Backbone interact. energy: -0.940 local terms energy: -82.499349 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -227.266993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.266993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.266993 (E_RNA) where: Base-Base interactions energy: -143.995 where: short stacking energy: -73.319 Base-Backbone interact. energy: -0.001 local terms energy: -83.271149 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -21.845 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: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -163.401763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.401763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.401763 (E_RNA) where: Base-Base interactions energy: -95.080 where: short stacking energy: -58.349 Base-Backbone interact. energy: -0.162 local terms energy: -68.160516 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -13.163 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: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -121.943028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.943028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.943028 (E_RNA) where: Base-Base interactions energy: -56.397 where: short stacking energy: -44.222 Base-Backbone interact. energy: -0.542 local terms energy: -65.004610 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -9.822 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: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -112.753864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.753864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.753864 (E_RNA) where: Base-Base interactions energy: -38.835 where: short stacking energy: -31.831 Base-Backbone interact. energy: -0.057 local terms energy: -73.862588 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -0.377 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: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -102.450862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.450862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.450862 (E_RNA) where: Base-Base interactions energy: -38.850 where: short stacking energy: -27.776 Base-Backbone interact. energy: -0.217 local terms energy: -63.383436 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: 1.222 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: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -95.518903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.518903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.518903 (E_RNA) where: Base-Base interactions energy: -35.792 where: short stacking energy: -32.806 Base-Backbone interact. energy: -0.023 local terms energy: -59.703507 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -2.475 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: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -80.695201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.695201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.695201 (E_RNA) where: Base-Base interactions energy: -26.627 where: short stacking energy: -16.089 Base-Backbone interact. energy: 0.007 local terms energy: -54.075830 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: 3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -268.833872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.833872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.833872 (E_RNA) where: Base-Base interactions energy: -177.695 where: short stacking energy: -76.986 Base-Backbone interact. energy: -1.175 local terms energy: -89.964037 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -20.937 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: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -257.656658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.656658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.656658 (E_RNA) where: Base-Base interactions energy: -168.160 where: short stacking energy: -82.772 Base-Backbone interact. energy: -0.097 local terms energy: -89.399958 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -22.366 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: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -231.842663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.842663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.842663 (E_RNA) where: Base-Base interactions energy: -144.280 where: short stacking energy: -60.587 Base-Backbone interact. energy: -0.169 local terms energy: -87.393423 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -226.594598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.594598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.594598 (E_RNA) where: Base-Base interactions energy: -145.093 where: short stacking energy: -69.497 Base-Backbone interact. energy: -0.051 local terms energy: -81.451080 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -19.537 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: 461 Temperature: 1.100000 Total energy: -165.613966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.613966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.613966 (E_RNA) where: Base-Base interactions energy: -92.774 where: short stacking energy: -46.946 Base-Backbone interact. energy: -1.408 local terms energy: -71.432869 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -10.415 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: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -114.125858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.125858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.125858 (E_RNA) where: Base-Base interactions energy: -50.269 where: short stacking energy: -29.385 Base-Backbone interact. energy: -0.165 local terms energy: -63.692059 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: 0.525 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: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -105.178834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.178834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.178834 (E_RNA) where: Base-Base interactions energy: -49.201 where: short stacking energy: -26.242 Base-Backbone interact. energy: 0.914 local terms energy: -56.892369 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: 2.772 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: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -93.633602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.633602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.633602 (E_RNA) where: Base-Base interactions energy: -37.026 where: short stacking energy: -28.666 Base-Backbone interact. energy: -0.047 local terms energy: -56.560999 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -10.764 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -89.118563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.118563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.118563 (E_RNA) where: Base-Base interactions energy: -32.023 where: short stacking energy: -27.988 Base-Backbone interact. energy: -0.137 local terms energy: -56.958819 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -9.177 flat angles P-C4'-P energy: -4.048 tors. eta vs tors. theta energy: -2.859 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: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -88.920702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.920702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.920702 (E_RNA) where: Base-Base interactions energy: -44.199 where: short stacking energy: -34.134 Base-Backbone interact. energy: -0.315 local terms energy: -44.407299 where: bonds (distance) C4'-P energy: -9.260 bonds (distance) P-C4' energy: -10.857 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -4.202 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: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -253.628172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.628172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.628172 (E_RNA) where: Base-Base interactions energy: -160.894 where: short stacking energy: -73.533 Base-Backbone interact. energy: -0.003 local terms energy: -92.731395 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -274.094826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.094826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.094826 (E_RNA) where: Base-Base interactions energy: -180.231 where: short stacking energy: -77.390 Base-Backbone interact. energy: -0.415 local terms energy: -93.448605 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -228.058020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.058020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.058020 (E_RNA) where: Base-Base interactions energy: -147.803 where: short stacking energy: -63.054 Base-Backbone interact. energy: 0.079 local terms energy: -80.333998 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -16.367 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: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -216.383457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.383457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.383457 (E_RNA) where: Base-Base interactions energy: -133.641 where: short stacking energy: -60.168 Base-Backbone interact. energy: -0.222 local terms energy: -82.520733 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -165.802067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.802067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.802067 (E_RNA) where: Base-Base interactions energy: -91.650 where: short stacking energy: -49.338 Base-Backbone interact. energy: -0.349 local terms energy: -73.803148 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -8.804 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: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -107.082322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.082322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.082322 (E_RNA) where: Base-Base interactions energy: -41.927 where: short stacking energy: -41.927 Base-Backbone interact. energy: -0.097 local terms energy: -65.058618 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -6.914 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: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -117.202729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.202729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.202729 (E_RNA) where: Base-Base interactions energy: -55.670 where: short stacking energy: -26.338 Base-Backbone interact. energy: -0.680 local terms energy: -60.852919 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: 0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -93.420012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.420012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.420012 (E_RNA) where: Base-Base interactions energy: -38.463 where: short stacking energy: -26.992 Base-Backbone interact. energy: 1.396 local terms energy: -56.353441 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -3.346 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: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -119.246258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.246258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.246258 (E_RNA) where: Base-Base interactions energy: -55.301 where: short stacking energy: -32.252 Base-Backbone interact. energy: 0.397 local terms energy: -64.342896 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -9.552 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: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -84.193584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.193584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.193584 (E_RNA) where: Base-Base interactions energy: -29.525 where: short stacking energy: -28.653 Base-Backbone interact. energy: -0.292 local terms energy: -54.376758 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -5.226 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: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -259.067112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.067112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.067112 (E_RNA) where: Base-Base interactions energy: -169.397 where: short stacking energy: -79.333 Base-Backbone interact. energy: -0.003 local terms energy: -89.667347 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -22.521 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: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -236.507301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.507301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.507301 (E_RNA) where: Base-Base interactions energy: -154.244 where: short stacking energy: -66.860 Base-Backbone interact. energy: -0.014 local terms energy: -82.249244 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -265.246920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.246920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.246920 (E_RNA) where: Base-Base interactions energy: -178.711 where: short stacking energy: -66.619 Base-Backbone interact. energy: -0.636 local terms energy: -85.899665 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -181.120793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.120793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.120793 (E_RNA) where: Base-Base interactions energy: -104.035 where: short stacking energy: -34.190 Base-Backbone interact. energy: -0.190 local terms energy: -76.895423 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -10.625 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: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -222.978219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.978219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.978219 (E_RNA) where: Base-Base interactions energy: -145.416 where: short stacking energy: -62.666 Base-Backbone interact. energy: -0.098 local terms energy: -77.464573 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -136.199859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.199859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.199859 (E_RNA) where: Base-Base interactions energy: -64.595 where: short stacking energy: -41.342 Base-Backbone interact. energy: 0.871 local terms energy: -72.476515 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -9.254 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: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -92.666704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.666704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.666704 (E_RNA) where: Base-Base interactions energy: -32.329 where: short stacking energy: -27.498 Base-Backbone interact. energy: -0.070 local terms energy: -60.267582 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -126.436161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.436161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.436161 (E_RNA) where: Base-Base interactions energy: -65.262 where: short stacking energy: -35.044 Base-Backbone interact. energy: -0.215 local terms energy: -60.959275 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -98.171824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.171824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.171824 (E_RNA) where: Base-Base interactions energy: -42.839 where: short stacking energy: -25.503 Base-Backbone interact. energy: -0.645 local terms energy: -54.688086 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: 2.023 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: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -94.926187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.926187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.926187 (E_RNA) where: Base-Base interactions energy: -43.495 where: short stacking energy: -28.486 Base-Backbone interact. energy: -0.467 local terms energy: -50.964434 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -5.455 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: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -265.553147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.553147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.553147 (E_RNA) where: Base-Base interactions energy: -172.603 where: short stacking energy: -82.771 Base-Backbone interact. energy: 0.552 local terms energy: -93.501515 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -26.303 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: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -234.500737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.500737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.500737 (E_RNA) where: Base-Base interactions energy: -150.669 where: short stacking energy: -70.365 Base-Backbone interact. energy: -0.106 local terms energy: -83.725161 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -19.514 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: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -267.986305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.986305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.986305 (E_RNA) where: Base-Base interactions energy: -174.886 where: short stacking energy: -75.543 Base-Backbone interact. energy: -0.293 local terms energy: -92.806778 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -23.294 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: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -185.053015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.053015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.053015 (E_RNA) where: Base-Base interactions energy: -105.282 where: short stacking energy: -50.570 Base-Backbone interact. energy: -0.230 local terms energy: -79.540764 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -14.953 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: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -242.274693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.274693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.274693 (E_RNA) where: Base-Base interactions energy: -152.334 where: short stacking energy: -67.552 Base-Backbone interact. energy: -0.065 local terms energy: -89.875155 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -22.763 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: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -132.651657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.651657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.651657 (E_RNA) where: Base-Base interactions energy: -66.811 where: short stacking energy: -31.433 Base-Backbone interact. energy: -0.647 local terms energy: -65.193190 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -98.894254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.894254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.894254 (E_RNA) where: Base-Base interactions energy: -40.961 where: short stacking energy: -28.759 Base-Backbone interact. energy: -0.007 local terms energy: -57.926898 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -110.237632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.237632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.237632 (E_RNA) where: Base-Base interactions energy: -40.021 where: short stacking energy: -29.927 Base-Backbone interact. energy: -1.348 local terms energy: -68.868922 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -1.100 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -92.045500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.045500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.045500 (E_RNA) where: Base-Base interactions energy: -37.247 where: short stacking energy: -21.452 Base-Backbone interact. energy: -0.546 local terms energy: -54.252577 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -86.040092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.040092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.040092 (E_RNA) where: Base-Base interactions energy: -31.241 where: short stacking energy: -26.879 Base-Backbone interact. energy: 0.819 local terms energy: -55.617343 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -0.830 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -266.961494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.961494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.961494 (E_RNA) where: Base-Base interactions energy: -179.103 where: short stacking energy: -80.551 Base-Backbone interact. energy: -0.002 local terms energy: -87.856577 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -24.747 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: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -260.605441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.605441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.605441 (E_RNA) where: Base-Base interactions energy: -171.072 where: short stacking energy: -77.172 Base-Backbone interact. energy: -0.992 local terms energy: -88.541035 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -237.385435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.385435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.385435 (E_RNA) where: Base-Base interactions energy: -148.176 where: short stacking energy: -64.496 Base-Backbone interact. energy: -0.150 local terms energy: -89.059302 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -17.224 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: 465 Temperature: 1.050000 Total energy: -232.535112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.535112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.535112 (E_RNA) where: Base-Base interactions energy: -152.414 where: short stacking energy: -66.622 Base-Backbone interact. energy: -0.220 local terms energy: -79.901735 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -18.303 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: 465 Temperature: 1.100000 Total energy: -164.609770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.609770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.609770 (E_RNA) where: Base-Base interactions energy: -95.812 where: short stacking energy: -40.093 Base-Backbone interact. energy: -0.374 local terms energy: -68.423296 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -4.729 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: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -113.011800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.011800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.011800 (E_RNA) where: Base-Base interactions energy: -43.866 where: short stacking energy: -39.722 Base-Backbone interact. energy: -0.116 local terms energy: -69.030595 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -4.906 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: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -116.625544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.625544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.625544 (E_RNA) where: Base-Base interactions energy: -45.406 where: short stacking energy: -35.678 Base-Backbone interact. energy: -0.210 local terms energy: -71.009885 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -5.134 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: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -106.618678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.618678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.618678 (E_RNA) where: Base-Base interactions energy: -39.007 where: short stacking energy: -25.823 Base-Backbone interact. energy: -0.551 local terms energy: -67.060970 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -84.684100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.684100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.684100 (E_RNA) where: Base-Base interactions energy: -31.735 where: short stacking energy: -26.752 Base-Backbone interact. energy: 1.896 local terms energy: -54.845086 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: 1.854 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -87.266192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.266192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.266192 (E_RNA) where: Base-Base interactions energy: -28.191 where: short stacking energy: -28.191 Base-Backbone interact. energy: -0.152 local terms energy: -58.923339 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -272.451268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.451268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.451268 (E_RNA) where: Base-Base interactions energy: -177.771 where: short stacking energy: -79.906 Base-Backbone interact. energy: -0.475 local terms energy: -94.204884 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -26.230 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: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -264.961605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.961605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.961605 (E_RNA) where: Base-Base interactions energy: -178.022 where: short stacking energy: -85.238 Base-Backbone interact. energy: -0.009 local terms energy: -86.930137 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -25.973 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: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -246.119027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.119027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.119027 (E_RNA) where: Base-Base interactions energy: -158.256 where: short stacking energy: -82.941 Base-Backbone interact. energy: 0.390 local terms energy: -88.253332 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -218.418768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.418768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.418768 (E_RNA) where: Base-Base interactions energy: -148.413 where: short stacking energy: -64.563 Base-Backbone interact. energy: -0.568 local terms energy: -69.437694 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -14.890 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: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -162.919938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.919938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.919938 (E_RNA) where: Base-Base interactions energy: -91.080 where: short stacking energy: -53.844 Base-Backbone interact. energy: -0.454 local terms energy: -71.385341 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -12.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -96.824431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.824431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.824431 (E_RNA) where: Base-Base interactions energy: -38.754 where: short stacking energy: -33.439 Base-Backbone interact. energy: -0.258 local terms energy: -57.812924 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -5.700 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: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -105.965475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.965475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.965475 (E_RNA) where: Base-Base interactions energy: -44.269 where: short stacking energy: -41.165 Base-Backbone interact. energy: -0.682 local terms energy: -61.014541 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -4.192 tors. eta vs tors. theta energy: -10.991 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: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -106.512318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.512318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.512318 (E_RNA) where: Base-Base interactions energy: -49.198 where: short stacking energy: -30.824 Base-Backbone interact. energy: -1.341 local terms energy: -55.973195 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -5.279 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: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -88.330887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.330887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.330887 (E_RNA) where: Base-Base interactions energy: -30.755 where: short stacking energy: -26.359 Base-Backbone interact. energy: -0.232 local terms energy: -57.344774 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -1.053 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: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -79.749685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.749685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.749685 (E_RNA) where: Base-Base interactions energy: -23.855 where: short stacking energy: -22.968 Base-Backbone interact. energy: -0.538 local terms energy: -55.356343 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -266.668327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.668327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.668327 (E_RNA) where: Base-Base interactions energy: -182.023 where: short stacking energy: -76.219 Base-Backbone interact. energy: -0.907 local terms energy: -83.738234 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -22.404 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: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -248.415171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.415171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.415171 (E_RNA) where: Base-Base interactions energy: -176.324 where: short stacking energy: -63.381 Base-Backbone interact. energy: -0.414 local terms energy: -71.676390 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -244.378310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.378310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.378310 (E_RNA) where: Base-Base interactions energy: -156.775 where: short stacking energy: -75.808 Base-Backbone interact. energy: -0.053 local terms energy: -87.550616 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -19.001 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: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -221.872629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.872629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.872629 (E_RNA) where: Base-Base interactions energy: -141.590 where: short stacking energy: -72.989 Base-Backbone interact. energy: 0.136 local terms energy: -80.418244 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -17.101 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: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -152.043369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.043369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.043369 (E_RNA) where: Base-Base interactions energy: -84.761 where: short stacking energy: -44.994 Base-Backbone interact. energy: -0.100 local terms energy: -67.182809 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -6.576 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: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -108.902198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.902198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.902198 (E_RNA) where: Base-Base interactions energy: -36.310 where: short stacking energy: -35.341 Base-Backbone interact. energy: -0.218 local terms energy: -72.373946 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -5.465 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: 467 Temperature: 1.200000 Total energy: -110.866045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.866045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.866045 (E_RNA) where: Base-Base interactions energy: -51.601 where: short stacking energy: -42.313 Base-Backbone interact. energy: -0.085 local terms energy: -59.179928 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -6.181 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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -96.262014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.262014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.262014 (E_RNA) where: Base-Base interactions energy: -37.228 where: short stacking energy: -26.329 Base-Backbone interact. energy: -0.792 local terms energy: -58.241259 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -8.947 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: 0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -90.490502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.490502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.490502 (E_RNA) where: Base-Base interactions energy: -33.386 where: short stacking energy: -33.386 Base-Backbone interact. energy: -0.334 local terms energy: -56.769875 where: bonds (distance) C4'-P energy: -7.953 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -12.106 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -84.747581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.747581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.747581 (E_RNA) where: Base-Base interactions energy: -34.266 where: short stacking energy: -29.953 Base-Backbone interact. energy: 0.790 local terms energy: -51.271944 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -0.812 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: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -272.829917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.829917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.829917 (E_RNA) where: Base-Base interactions energy: -189.711 where: short stacking energy: -77.363 Base-Backbone interact. energy: -0.097 local terms energy: -83.021994 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -254.906975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.906975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.906975 (E_RNA) where: Base-Base interactions energy: -161.739 where: short stacking energy: -74.115 Base-Backbone interact. energy: -0.043 local terms energy: -93.125281 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -21.986 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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -227.071452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.071452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.071452 (E_RNA) where: Base-Base interactions energy: -146.023 where: short stacking energy: -64.003 Base-Backbone interact. energy: -0.009 local terms energy: -81.039663 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -17.809 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -230.476359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.476359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.476359 (E_RNA) where: Base-Base interactions energy: -155.106 where: short stacking energy: -70.672 Base-Backbone interact. energy: -0.004 local terms energy: -75.365556 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -161.446736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.446736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.446736 (E_RNA) where: Base-Base interactions energy: -91.357 where: short stacking energy: -47.067 Base-Backbone interact. energy: -0.590 local terms energy: -69.499589 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -11.019 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: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -113.491847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.491847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.491847 (E_RNA) where: Base-Base interactions energy: -45.069 where: short stacking energy: -42.361 Base-Backbone interact. energy: -0.068 local terms energy: -68.354745 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -97.284743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.284743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.284743 (E_RNA) where: Base-Base interactions energy: -38.741 where: short stacking energy: -24.845 Base-Backbone interact. energy: 1.389 local terms energy: -59.932396 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -1.367 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: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -112.200984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.200984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.200984 (E_RNA) where: Base-Base interactions energy: -57.341 where: short stacking energy: -42.621 Base-Backbone interact. energy: -0.465 local terms energy: -54.395128 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -95.438519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.438519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.438519 (E_RNA) where: Base-Base interactions energy: -34.772 where: short stacking energy: -19.413 Base-Backbone interact. energy: -0.389 local terms energy: -60.277702 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -91.563927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.563927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.563927 (E_RNA) where: Base-Base interactions energy: -35.102 where: short stacking energy: -22.761 Base-Backbone interact. energy: -0.034 local terms energy: -56.427416 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -5.056 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: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -274.729792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.729792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.729792 (E_RNA) where: Base-Base interactions energy: -184.507 where: short stacking energy: -82.404 Base-Backbone interact. energy: -0.254 local terms energy: -89.969604 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -242.898091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.898091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.898091 (E_RNA) where: Base-Base interactions energy: -142.832 where: short stacking energy: -76.148 Base-Backbone interact. energy: -0.026 local terms energy: -100.040470 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -253.488482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.488482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.488482 (E_RNA) where: Base-Base interactions energy: -167.024 where: short stacking energy: -82.501 Base-Backbone interact. energy: -0.260 local terms energy: -86.205166 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -238.915396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.915396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.915396 (E_RNA) where: Base-Base interactions energy: -159.092 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.021 local terms energy: -79.801756 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -16.871 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: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -181.268442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.268442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.268442 (E_RNA) where: Base-Base interactions energy: -95.320 where: short stacking energy: -59.319 Base-Backbone interact. energy: -0.436 local terms energy: -85.512192 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -18.816 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: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -106.802787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.802787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.802787 (E_RNA) where: Base-Base interactions energy: -44.127 where: short stacking energy: -30.419 Base-Backbone interact. energy: -0.654 local terms energy: -62.021436 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -7.823 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: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -110.948986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.948986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.948986 (E_RNA) where: Base-Base interactions energy: -47.996 where: short stacking energy: -19.537 Base-Backbone interact. energy: -0.165 local terms energy: -62.788353 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: 1.787 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: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -98.232335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.232335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.232335 (E_RNA) where: Base-Base interactions energy: -41.214 where: short stacking energy: -38.917 Base-Backbone interact. energy: -0.339 local terms energy: -56.679679 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -10.037 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -2.170 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: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -85.230845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.230845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.230845 (E_RNA) where: Base-Base interactions energy: -42.019 where: short stacking energy: -40.699 Base-Backbone interact. energy: -0.128 local terms energy: -43.084088 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -10.924 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -1.970 tors. eta vs tors. theta energy: -0.300 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: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -91.415725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.415725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.415725 (E_RNA) where: Base-Base interactions energy: -27.036 where: short stacking energy: -27.036 Base-Backbone interact. energy: -0.030 local terms energy: -64.349189 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -273.991499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.991499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.991499 (E_RNA) where: Base-Base interactions energy: -171.048 where: short stacking energy: -85.439 Base-Backbone interact. energy: -1.274 local terms energy: -101.669347 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -23.246 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: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -246.550090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.550090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.550090 (E_RNA) where: Base-Base interactions energy: -157.722 where: short stacking energy: -72.333 Base-Backbone interact. energy: -0.381 local terms energy: -88.446754 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -230.596977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.596977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.596977 (E_RNA) where: Base-Base interactions energy: -147.340 where: short stacking energy: -74.681 Base-Backbone interact. energy: -0.096 local terms energy: -83.161027 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -15.697 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: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -206.693028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.693028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.693028 (E_RNA) where: Base-Base interactions energy: -129.283 where: short stacking energy: -55.490 Base-Backbone interact. energy: -0.460 local terms energy: -76.950341 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -15.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -168.186071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.186071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.186071 (E_RNA) where: Base-Base interactions energy: -95.667 where: short stacking energy: -68.279 Base-Backbone interact. energy: -0.037 local terms energy: -72.482320 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -13.052 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: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -107.392057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.392057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.392057 (E_RNA) where: Base-Base interactions energy: -39.137 where: short stacking energy: -31.195 Base-Backbone interact. energy: -0.429 local terms energy: -67.826357 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: 1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -99.244743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.244743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.244743 (E_RNA) where: Base-Base interactions energy: -36.172 where: short stacking energy: -33.762 Base-Backbone interact. energy: -0.134 local terms energy: -62.938583 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -4.109 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: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -103.764624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.764624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.764624 (E_RNA) where: Base-Base interactions energy: -45.037 where: short stacking energy: -36.164 Base-Backbone interact. energy: -0.099 local terms energy: -58.628206 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -10.377 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: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -97.080840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.080840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.080840 (E_RNA) where: Base-Base interactions energy: -34.976 where: short stacking energy: -34.469 Base-Backbone interact. energy: -0.042 local terms energy: -62.062502 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -98.378699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.378699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.378699 (E_RNA) where: Base-Base interactions energy: -37.836 where: short stacking energy: -26.796 Base-Backbone interact. energy: -0.707 local terms energy: -59.836018 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -269.382133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.382133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.382133 (E_RNA) where: Base-Base interactions energy: -178.242 where: short stacking energy: -75.307 Base-Backbone interact. energy: -0.039 local terms energy: -91.101034 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -24.975 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: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -246.695227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.695227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.695227 (E_RNA) where: Base-Base interactions energy: -158.552 where: short stacking energy: -74.769 Base-Backbone interact. energy: -0.002 local terms energy: -88.141275 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -22.068 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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -230.049909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.049909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.049909 (E_RNA) where: Base-Base interactions energy: -146.960 where: short stacking energy: -66.744 Base-Backbone interact. energy: -0.514 local terms energy: -82.576324 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -208.573996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.573996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.573996 (E_RNA) where: Base-Base interactions energy: -135.823 where: short stacking energy: -59.706 Base-Backbone interact. energy: -0.093 local terms energy: -72.657465 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -20.398 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: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -144.541875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.541875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.541875 (E_RNA) where: Base-Base interactions energy: -76.295 where: short stacking energy: -47.910 Base-Backbone interact. energy: -0.177 local terms energy: -68.069993 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -9.136 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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -106.588916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.588916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.588916 (E_RNA) where: Base-Base interactions energy: -43.503 where: short stacking energy: -40.551 Base-Backbone interact. energy: -0.339 local terms energy: -62.747724 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -7.755 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: 471 Temperature: 1.200000 Total energy: -102.812535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.812535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.812535 (E_RNA) where: Base-Base interactions energy: -37.630 where: short stacking energy: -23.668 Base-Backbone interact. energy: -0.188 local terms energy: -64.994434 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -4.617 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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -96.926989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.926989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.926989 (E_RNA) where: Base-Base interactions energy: -37.309 where: short stacking energy: -35.767 Base-Backbone interact. energy: -0.119 local terms energy: -59.498770 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -6.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -103.791039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.791039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.791039 (E_RNA) where: Base-Base interactions energy: -34.267 where: short stacking energy: -33.252 Base-Backbone interact. energy: -0.390 local terms energy: -69.134081 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -98.119140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.119140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.119140 (E_RNA) where: Base-Base interactions energy: -39.174 where: short stacking energy: -39.174 Base-Backbone interact. energy: 0.547 local terms energy: -59.491953 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -266.442197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.442197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.442197 (E_RNA) where: Base-Base interactions energy: -169.169 where: short stacking energy: -69.699 Base-Backbone interact. energy: 0.822 local terms energy: -98.095134 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -249.824112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.824112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.824112 (E_RNA) where: Base-Base interactions energy: -153.705 where: short stacking energy: -76.185 Base-Backbone interact. energy: -0.085 local terms energy: -96.034370 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -231.107589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.107589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.107589 (E_RNA) where: Base-Base interactions energy: -149.461 where: short stacking energy: -61.069 Base-Backbone interact. energy: -0.050 local terms energy: -81.596655 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -17.293 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: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -216.936805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.936805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.936805 (E_RNA) where: Base-Base interactions energy: -139.467 where: short stacking energy: -53.636 Base-Backbone interact. energy: -0.017 local terms energy: -77.452031 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -13.828 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: 472 Temperature: 1.100000 Total energy: -180.845596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.845596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.845596 (E_RNA) where: Base-Base interactions energy: -100.251 where: short stacking energy: -50.875 Base-Backbone interact. energy: -0.207 local terms energy: -80.388437 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -115.790218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.790218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.790218 (E_RNA) where: Base-Base interactions energy: -53.106 where: short stacking energy: -36.248 Base-Backbone interact. energy: -0.193 local terms energy: -62.490759 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -5.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -114.712049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.712049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.712049 (E_RNA) where: Base-Base interactions energy: -44.264 where: short stacking energy: -33.130 Base-Backbone interact. energy: -0.175 local terms energy: -70.272328 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -8.534 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: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -101.476437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.476437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.476437 (E_RNA) where: Base-Base interactions energy: -43.903 where: short stacking energy: -35.439 Base-Backbone interact. energy: 0.298 local terms energy: -57.871723 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: 0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -91.609292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.609292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.609292 (E_RNA) where: Base-Base interactions energy: -34.962 where: short stacking energy: -32.031 Base-Backbone interact. energy: -0.013 local terms energy: -56.633795 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -104.337051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.337051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.337051 (E_RNA) where: Base-Base interactions energy: -42.353 where: short stacking energy: -28.161 Base-Backbone interact. energy: -0.360 local terms energy: -61.624177 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: 2.310 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: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -258.958352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.958352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.958352 (E_RNA) where: Base-Base interactions energy: -174.325 where: short stacking energy: -86.464 Base-Backbone interact. energy: -0.223 local terms energy: -84.410250 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -23.264 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: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -245.868199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.868199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.868199 (E_RNA) where: Base-Base interactions energy: -156.536 where: short stacking energy: -71.067 Base-Backbone interact. energy: -0.008 local terms energy: -89.323801 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -15.309 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: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -234.469734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.469734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.469734 (E_RNA) where: Base-Base interactions energy: -150.141 where: short stacking energy: -62.306 Base-Backbone interact. energy: 0.495 local terms energy: -84.823783 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -18.155 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: 473 Temperature: 1.050000 Total energy: -190.765466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.765466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.765466 (E_RNA) where: Base-Base interactions energy: -104.650 where: short stacking energy: -66.478 Base-Backbone interact. energy: -0.327 local terms energy: -85.788595 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -20.812 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: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -212.104658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.104658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.104658 (E_RNA) where: Base-Base interactions energy: -131.190 where: short stacking energy: -62.434 Base-Backbone interact. energy: 0.842 local terms energy: -81.755973 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -105.075304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.075304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.075304 (E_RNA) where: Base-Base interactions energy: -39.387 where: short stacking energy: -39.922 Base-Backbone interact. energy: -0.210 local terms energy: -65.478399 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -2.928 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: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -95.805094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.805094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.805094 (E_RNA) where: Base-Base interactions energy: -35.673 where: short stacking energy: -29.877 Base-Backbone interact. energy: -0.176 local terms energy: -59.955876 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -0.113 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: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -146.704991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.704991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.704991 (E_RNA) where: Base-Base interactions energy: -82.221 where: short stacking energy: -49.496 Base-Backbone interact. energy: -0.051 local terms energy: -64.432787 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -5.675 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: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -102.898614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.898614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.898614 (E_RNA) where: Base-Base interactions energy: -47.847 where: short stacking energy: -35.314 Base-Backbone interact. energy: -0.162 local terms energy: -54.890102 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: -5.845 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: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -85.003772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.003772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.003772 (E_RNA) where: Base-Base interactions energy: -32.142 where: short stacking energy: -29.702 Base-Backbone interact. energy: -1.914 local terms energy: -50.948228 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -260.527956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.527956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.527956 (E_RNA) where: Base-Base interactions energy: -174.083 where: short stacking energy: -68.603 Base-Backbone interact. energy: -0.547 local terms energy: -85.898114 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -20.837 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: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -251.962018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.962018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.962018 (E_RNA) where: Base-Base interactions energy: -167.124 where: short stacking energy: -76.752 Base-Backbone interact. energy: -0.434 local terms energy: -84.403739 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -19.715 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: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -231.273543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.273543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.273543 (E_RNA) where: Base-Base interactions energy: -159.856 where: short stacking energy: -67.883 Base-Backbone interact. energy: -0.811 local terms energy: -70.606560 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -17.616 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: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -184.827208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.827208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.827208 (E_RNA) where: Base-Base interactions energy: -109.348 where: short stacking energy: -66.111 Base-Backbone interact. energy: -0.237 local terms energy: -75.241901 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -16.175 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: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -217.024685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.024685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.024685 (E_RNA) where: Base-Base interactions energy: -135.567 where: short stacking energy: -65.963 Base-Backbone interact. energy: -0.963 local terms energy: -80.494255 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -18.163 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: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -104.238682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.238682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.238682 (E_RNA) where: Base-Base interactions energy: -47.604 where: short stacking energy: -37.169 Base-Backbone interact. energy: -0.507 local terms energy: -56.127563 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -9.131 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: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -111.482644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.482644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.482644 (E_RNA) where: Base-Base interactions energy: -46.480 where: short stacking energy: -40.247 Base-Backbone interact. energy: -0.244 local terms energy: -64.759326 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -4.045 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: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -89.751394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.751394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.751394 (E_RNA) where: Base-Base interactions energy: -23.847 where: short stacking energy: -23.847 Base-Backbone interact. energy: -0.167 local terms energy: -65.737016 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -85.690782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.690782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.690782 (E_RNA) where: Base-Base interactions energy: -30.987 where: short stacking energy: -22.946 Base-Backbone interact. energy: -0.368 local terms energy: -54.335546 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: 3.985 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -79.898018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.898018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.898018 (E_RNA) where: Base-Base interactions energy: -28.820 where: short stacking energy: -28.562 Base-Backbone interact. energy: -0.798 local terms energy: -50.280412 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: 1.021 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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -266.624072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.624072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.624072 (E_RNA) where: Base-Base interactions energy: -182.688 where: short stacking energy: -77.606 Base-Backbone interact. energy: -0.337 local terms energy: -83.598484 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -10.950 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: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -255.134889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.134889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.134889 (E_RNA) where: Base-Base interactions energy: -161.086 where: short stacking energy: -85.189 Base-Backbone interact. energy: -0.009 local terms energy: -94.040002 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -214.387956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.387956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.387956 (E_RNA) where: Base-Base interactions energy: -137.871 where: short stacking energy: -59.122 Base-Backbone interact. energy: -0.370 local terms energy: -76.147780 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -12.827 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: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -213.324472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.324472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.324472 (E_RNA) where: Base-Base interactions energy: -136.687 where: short stacking energy: -65.743 Base-Backbone interact. energy: -1.120 local terms energy: -75.516692 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -10.974 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: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -166.526947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.526947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.526947 (E_RNA) where: Base-Base interactions energy: -88.120 where: short stacking energy: -57.627 Base-Backbone interact. energy: -0.206 local terms energy: -78.200384 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -115.072700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.072700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.072700 (E_RNA) where: Base-Base interactions energy: -53.868 where: short stacking energy: -36.496 Base-Backbone interact. energy: 0.406 local terms energy: -61.610603 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: 1.468 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: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -103.415563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.415563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.415563 (E_RNA) where: Base-Base interactions energy: -39.282 where: short stacking energy: -34.051 Base-Backbone interact. energy: -0.712 local terms energy: -63.421541 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -104.252520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.252520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.252520 (E_RNA) where: Base-Base interactions energy: -42.556 where: short stacking energy: -39.741 Base-Backbone interact. energy: -1.063 local terms energy: -60.633536 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -5.928 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: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -90.688899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.688899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.688899 (E_RNA) where: Base-Base interactions energy: -37.873 where: short stacking energy: -35.562 Base-Backbone interact. energy: 4.534 local terms energy: -57.349766 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -4.171 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -98.643303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.643303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.643303 (E_RNA) where: Base-Base interactions energy: -58.521 where: short stacking energy: -28.686 Base-Backbone interact. energy: -0.424 local terms energy: -39.698341 where: bonds (distance) C4'-P energy: -6.713 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -2.585 tors. eta vs tors. theta energy: 0.172 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: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -262.059337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.059337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.059337 (E_RNA) where: Base-Base interactions energy: -174.476 where: short stacking energy: -85.699 Base-Backbone interact. energy: -0.079 local terms energy: -87.503934 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -22.805 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: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -269.626209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.626209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.626209 (E_RNA) where: Base-Base interactions energy: -174.984 where: short stacking energy: -73.224 Base-Backbone interact. energy: -0.597 local terms energy: -94.045882 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -24.654 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: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -208.715141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.715141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.715141 (E_RNA) where: Base-Base interactions energy: -125.596 where: short stacking energy: -59.653 Base-Backbone interact. energy: -0.198 local terms energy: -82.920784 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -13.465 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: 476 Temperature: 1.050000 Total energy: -223.155704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.155704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.155704 (E_RNA) where: Base-Base interactions energy: -148.020 where: short stacking energy: -67.829 Base-Backbone interact. energy: -0.273 local terms energy: -74.863568 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -150.327920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.327920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.327920 (E_RNA) where: Base-Base interactions energy: -82.858 where: short stacking energy: -50.580 Base-Backbone interact. energy: 0.339 local terms energy: -67.809079 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -13.609 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: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -117.228156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.228156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.228156 (E_RNA) where: Base-Base interactions energy: -47.627 where: short stacking energy: -44.363 Base-Backbone interact. energy: -0.490 local terms energy: -69.110696 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -5.273 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: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -116.532371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.532371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.532371 (E_RNA) where: Base-Base interactions energy: -50.178 where: short stacking energy: -25.113 Base-Backbone interact. energy: -0.201 local terms energy: -66.153553 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -4.571 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: 476 Temperature: 1.250000 Total energy: -88.249972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.249972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.249972 (E_RNA) where: Base-Base interactions energy: -24.054 where: short stacking energy: -22.507 Base-Backbone interact. energy: -0.136 local terms energy: -64.059965 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: 0.756 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: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -100.197550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.197550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.197550 (E_RNA) where: Base-Base interactions energy: -40.620 where: short stacking energy: -32.553 Base-Backbone interact. energy: -0.054 local terms energy: -59.522755 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -1.461 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: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -81.529036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.529036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.529036 (E_RNA) where: Base-Base interactions energy: -23.809 where: short stacking energy: -20.190 Base-Backbone interact. energy: -0.198 local terms energy: -57.522227 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -268.068185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.068185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.068185 (E_RNA) where: Base-Base interactions energy: -176.232 where: short stacking energy: -94.308 Base-Backbone interact. energy: -0.046 local terms energy: -91.790306 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -15.701 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: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -262.392255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.392255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.392255 (E_RNA) where: Base-Base interactions energy: -170.251 where: short stacking energy: -86.470 Base-Backbone interact. energy: -0.307 local terms energy: -91.834658 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -21.893 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: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -224.279748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.279748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.279748 (E_RNA) where: Base-Base interactions energy: -143.833 where: short stacking energy: -65.647 Base-Backbone interact. energy: -0.330 local terms energy: -80.116584 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -237.997430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.997430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.997430 (E_RNA) where: Base-Base interactions energy: -156.541 where: short stacking energy: -77.809 Base-Backbone interact. energy: -1.071 local terms energy: -80.385466 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -19.136 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: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -162.608953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.608953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.608953 (E_RNA) where: Base-Base interactions energy: -86.537 where: short stacking energy: -46.608 Base-Backbone interact. energy: -0.756 local terms energy: -75.315841 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -12.066 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: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -119.234466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.234466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.234466 (E_RNA) where: Base-Base interactions energy: -45.657 where: short stacking energy: -34.900 Base-Backbone interact. energy: -1.048 local terms energy: -72.529034 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -10.046 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: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -115.879457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.879457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.879457 (E_RNA) where: Base-Base interactions energy: -50.172 where: short stacking energy: -41.299 Base-Backbone interact. energy: -0.583 local terms energy: -65.124612 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -4.163 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: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -91.766862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.766862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.766862 (E_RNA) where: Base-Base interactions energy: -34.698 where: short stacking energy: -27.837 Base-Backbone interact. energy: -0.301 local terms energy: -56.767623 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -14.159 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: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -104.116200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.116200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.116200 (E_RNA) where: Base-Base interactions energy: -46.557 where: short stacking energy: -24.089 Base-Backbone interact. energy: 0.023 local terms energy: -57.582469 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -0.431 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: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -83.105433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.105433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.105433 (E_RNA) where: Base-Base interactions energy: -30.848 where: short stacking energy: -15.696 Base-Backbone interact. energy: -0.589 local terms energy: -51.668807 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: 3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ATG5_miR9-4f43530a_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -274.586647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.586647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.586647 (E_RNA) where: Base-Base interactions energy: -181.949 where: short stacking energy: -87.608 Base-Backbone interact. energy: -1.364 local terms energy: -91.274184 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -27.053 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: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -255.152248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.152248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.152248 (E_RNA) where: Base-Base interactions energy: -163.218 where: short stacking energy: -85.734 Base-Backbone interact. energy: -0.004 local terms energy: -91.930664 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -26.533 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: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -233.847430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.847430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.847430 (E_RNA) where: Base-Base interactions energy: -143.957 where: short stacking energy: -59.013 Base-Backbone interact. energy: -0.255 local terms energy: -89.635237 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -18.796 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: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -216.858788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.858788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.858788 (E_RNA) where: Base-Base interactions energy: -138.347 where: short stacking energy: -69.442 Base-Backbone interact. energy: -0.061 local terms energy: -78.450109 where: bonds (distance) C4'-P energy: -9.656 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -20.612 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: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -138.037627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.037627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.037627 (E_RNA) where: Base-Base interactions energy: -60.959 where: short stacking energy: -42.460 Base-Backbone interact. energy: -0.132 local terms energy: -76.946872 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -12.190 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: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -174.717010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.717010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.717010 (E_RNA) where: Base-Base interactions energy: -99.905 where: short stacking energy: -59.141 Base-Backbone interact. energy: -0.235 local terms energy: -74.577445 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -4.141 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: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -128.435249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.435249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.435249 (E_RNA) where: Base-Base interactions energy: -61.993 where: short stacking energy: -34.189 Base-Backbone interact. energy: 0.236 local terms energy: -66.678549 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -94.135422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.135422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.135422 (E_RNA) where: Base-Base interactions energy: -39.071 where: short stacking energy: -20.170 Base-Backbone interact. energy: 0.556 local terms energy: -55.620107 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -4.022 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: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -101.260568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.260568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.260568 (E_RNA) where: Base-Base interactions energy: -51.963 where: short stacking energy: -26.923 Base-Backbone interact. energy: 0.068 local terms energy: -49.365489 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -3.676 tors. eta vs tors. theta energy: -1.312 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: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -78.893462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.893462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.893462 (E_RNA) where: Base-Base interactions energy: -19.822 where: short stacking energy: -19.449 Base-Backbone interact. energy: -0.316 local terms energy: -58.755816 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: 0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -277.474229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.474229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.474229 (E_RNA) where: Base-Base interactions energy: -182.526 where: short stacking energy: -83.588 Base-Backbone interact. energy: -1.202 local terms energy: -93.746197 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -230.843549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.843549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.843549 (E_RNA) where: Base-Base interactions energy: -138.521 where: short stacking energy: -68.864 Base-Backbone interact. energy: -0.664 local terms energy: -91.659092 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -13.857 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: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -232.525288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.525288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.525288 (E_RNA) where: Base-Base interactions energy: -141.983 where: short stacking energy: -57.858 Base-Backbone interact. energy: -0.968 local terms energy: -89.574193 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -230.028349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.028349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.028349 (E_RNA) where: Base-Base interactions energy: -142.982 where: short stacking energy: -69.099 Base-Backbone interact. energy: 0.595 local terms energy: -87.642064 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -18.570 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: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -122.919600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.919600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.919600 (E_RNA) where: Base-Base interactions energy: -54.843 where: short stacking energy: -44.673 Base-Backbone interact. energy: -0.092 local terms energy: -67.984242 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -7.972 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: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -152.439049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.439049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.439049 (E_RNA) where: Base-Base interactions energy: -86.063 where: short stacking energy: -35.376 Base-Backbone interact. energy: 6.140 local terms energy: -72.516096 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -7.574 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: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -115.434948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.434948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.434948 (E_RNA) where: Base-Base interactions energy: -50.252 where: short stacking energy: -44.311 Base-Backbone interact. energy: -0.049 local terms energy: -65.133537 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -91.441588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.441588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.441588 (E_RNA) where: Base-Base interactions energy: -26.852 where: short stacking energy: -21.114 Base-Backbone interact. energy: -0.491 local terms energy: -64.099283 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -103.305519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.305519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.305519 (E_RNA) where: Base-Base interactions energy: -31.960 where: short stacking energy: -31.196 Base-Backbone interact. energy: -0.170 local terms energy: -71.175470 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -82.740163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.740163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.740163 (E_RNA) where: Base-Base interactions energy: -28.006 where: short stacking energy: -28.006 Base-Backbone interact. energy: -0.108 local terms energy: -54.625828 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -2.012 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -279.167932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.167932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.167932 (E_RNA) where: Base-Base interactions energy: -180.429 where: short stacking energy: -85.018 Base-Backbone interact. energy: 0.224 local terms energy: -98.962233 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -26.173 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: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -236.353490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.353490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.353490 (E_RNA) where: Base-Base interactions energy: -152.500 where: short stacking energy: -69.047 Base-Backbone interact. energy: -0.521 local terms energy: -83.332534 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -16.091 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: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -242.251554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.251554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.251554 (E_RNA) where: Base-Base interactions energy: -163.516 where: short stacking energy: -64.927 Base-Backbone interact. energy: -0.259 local terms energy: -78.476677 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -15.066 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: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -227.675688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.675688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.675688 (E_RNA) where: Base-Base interactions energy: -144.546 where: short stacking energy: -61.701 Base-Backbone interact. energy: -0.060 local terms energy: -83.069502 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -15.308 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: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -136.709061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.709061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.709061 (E_RNA) where: Base-Base interactions energy: -75.690 where: short stacking energy: -29.086 Base-Backbone interact. energy: 0.568 local terms energy: -61.587005 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: 0.001 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: 480 Temperature: 1.150000 Total energy: -156.249581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.249581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.249581 (E_RNA) where: Base-Base interactions energy: -92.132 where: short stacking energy: -45.185 Base-Backbone interact. energy: -0.121 local terms energy: -63.995823 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -105.852527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.852527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.852527 (E_RNA) where: Base-Base interactions energy: -41.978 where: short stacking energy: -30.427 Base-Backbone interact. energy: -0.751 local terms energy: -63.123513 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -1.229 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: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -131.383162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.383162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.383162 (E_RNA) where: Base-Base interactions energy: -70.138 where: short stacking energy: -37.925 Base-Backbone interact. energy: 0.603 local terms energy: -61.847945 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -4.845 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: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -83.146102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.146102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.146102 (E_RNA) where: Base-Base interactions energy: -29.667 where: short stacking energy: -16.864 Base-Backbone interact. energy: 0.423 local terms energy: -53.902078 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: 6.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -87.368699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.368699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.368699 (E_RNA) where: Base-Base interactions energy: -32.390 where: short stacking energy: -20.648 Base-Backbone interact. energy: 0.721 local terms energy: -55.700063 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -11.686 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE